# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Mus219
_database_code_depnum_ccdc_archive 'CCDC 1960232'
loop_
_audit_author_name
_audit_author_address
'Alexey Dobrynin'
;Arbuzov Institute of Organic and Physical Chemistry of RAS
Russia
;
_audit_update_record             
;
2019-10-18 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        10-(m-fluorophenyl)phenoxarsine
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H12 As F O'
_chemical_formula_sum            'C18 H12 As F O'
_chemical_formula_weight         338.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.0199(14)
_cell_length_b                   11.945(2)
_cell_length_c                   13.587(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.600(6)
_cell_angle_gamma                90
_cell_volume                     1395.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    3672
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      26.71

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.505
_exptl_crystal_size_mid          0.358
_exptl_crystal_size_min          0.196
_exptl_absorpt_coefficient_mu    2.442
_shelx_estimated_absorpt_T_min   0.372
_shelx_estimated_absorpt_T_max   0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4300
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13391
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.369
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             2727
_reflns_number_gt                2015
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0852P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2727
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1443
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1365(4) 0.4179(3) 0.1033(3) 0.0142(8) Uani 1 1 d . . . . .
C2 C 0.2202(4) 0.4271(3) 0.0321(3) 0.0187(9) Uani 1 1 d . . . . .
H2 H 0.306203 0.474270 0.046998 0.022 Uiso 1 1 calc R U . . .
C3 C 0.1788(5) 0.3681(4) -0.0597(3) 0.0218(10) Uani 1 1 d . . . . .
H3 H 0.236476 0.374826 -0.105689 0.026 Uiso 1 1 calc R U . . .
C4 C 0.0494(5) 0.2985(3) -0.0819(3) 0.0203(9) Uani 1 1 d . . . . .
H4 H 0.020891 0.257854 -0.143133 0.024 Uiso 1 1 calc R U . . .
C5 C -0.0369(5) 0.2890(4) -0.0145(3) 0.0198(10) Uani 1 1 d . . . . .
H5 H -0.124124 0.242973 -0.030689 0.024 Uiso 1 1 calc R U . . .
C6 C 0.0066(4) 0.3484(3) 0.0784(3) 0.0149(8) Uani 1 1 d . . . . .
C7 C -0.0989(4) 0.4049(3) 0.2168(3) 0.0162(9) Uani 1 1 d . . . . .
C8 C -0.2361(5) 0.3950(4) 0.2430(3) 0.0205(9) Uani 1 1 d . . . . .
H8 H -0.310504 0.342292 0.210083 0.025 Uiso 1 1 calc R U . . .
C9 C -0.2610(5) 0.4640(4) 0.3183(4) 0.0229(10) Uani 1 1 d . . . . .
H9 H -0.352195 0.457444 0.336417 0.028 Uiso 1 1 calc R U . . .
C10 C -0.1503(5) 0.5427(4) 0.3668(3) 0.0243(10) Uani 1 1 d . . . . .
H10 H -0.167276 0.589514 0.417012 0.029 Uiso 1 1 calc R U . . .
C11 C -0.0149(5) 0.5513(4) 0.3403(3) 0.0201(9) Uani 1 1 d . . . . .
H11 H 0.058670 0.604680 0.372811 0.024 Uiso 1 1 calc R U . . .
C12 C 0.0142(5) 0.4816(3) 0.2656(3) 0.0152(9) Uani 1 1 d . . . . .
C13 C 0.3309(4) 0.3813(3) 0.3203(3) 0.0165(9) Uani 1 1 d . . . . .
C14 C 0.3715(4) 0.3966(3) 0.4267(3) 0.0195(9) Uani 1 1 d . . . . .
H14 H 0.330295 0.455547 0.454732 0.023 Uiso 1 1 calc R U . . .
C15 C 0.4738(5) 0.3224(4) 0.4893(3) 0.0210(10) Uani 1 1 d . . . . .
C16 C 0.5408(5) 0.2356(4) 0.4522(3) 0.0228(10) Uani 1 1 d . . . . .
H16 H 0.612151 0.188432 0.497013 0.027 Uiso 1 1 calc R U . . .
C17 C 0.5000(5) 0.2197(4) 0.3468(3) 0.0239(10) Uani 1 1 d . . . . .
H17 H 0.543172 0.160851 0.320018 0.029 Uiso 1 1 calc R U . . .
C18 C 0.3940(4) 0.2918(4) 0.2804(3) 0.0195(9) Uani 1 1 d . . . . .
H18 H 0.365397 0.280122 0.209404 0.023 Uiso 1 1 calc R U . . .
O1 O -0.0883(3) 0.3310(2) 0.1403(2) 0.0216(7) Uani 1 1 d . . . . .
F15 F 0.5115(3) 0.3364(2) 0.59320(19) 0.0332(7) Uani 1 1 d . . . . .
As1 As 0.20638(4) 0.49953(3) 0.23128(3) 0.01531(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.391(5) . ?
C1 C2 1.400(5) . ?
C1 As1 1.926(4) . ?
C2 C3 1.382(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(6) . ?
C5 H5 0.9300 . ?
C6 O1 1.385(5) . ?
C7 C12 1.383(5) . ?
C7 O1 1.389(5) . ?
C7 C8 1.392(5) . ?
C8 C9 1.385(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.377(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.398(6) . ?
C11 H11 0.9300 . ?
C12 As1 1.938(4) . ?
C13 C14 1.391(6) . ?
C13 C18 1.397(6) . ?
C13 As1 1.974(4) . ?
C14 C15 1.373(6) . ?
C14 H14 0.9300 . ?
C15 F15 1.359(5) . ?
C15 C16 1.371(6) . ?
C16 C17 1.379(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.396(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 118.0(4) . . ?
C6 C1 As1 122.9(3) . . ?
C2 C1 As1 119.1(3) . . ?
C3 C2 C1 121.9(4) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 118.8(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
O1 C6 C1 124.8(4) . . ?
O1 C6 C5 114.6(3) . . ?
C1 C6 C5 120.6(4) . . ?
C12 C7 O1 124.9(3) . . ?
C12 C7 C8 121.2(4) . . ?
O1 C7 C8 113.9(3) . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 121.4(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C7 C12 C11 118.0(4) . . ?
C7 C12 As1 122.8(3) . . ?
C11 C12 As1 119.2(3) . . ?
C14 C13 C18 119.6(4) . . ?
C14 C13 As1 117.7(3) . . ?
C18 C13 As1 122.2(3) . . ?
C15 C14 C13 118.4(4) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
F15 C15 C16 118.4(4) . . ?
F15 C15 C14 118.3(4) . . ?
C16 C15 C14 123.3(4) . . ?
C15 C16 C17 118.4(4) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C6 O1 C7 123.7(3) . . ?
C1 As1 C12 95.10(17) . . ?
C1 As1 C13 99.31(16) . . ?
C12 As1 C13 99.10(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.2(6) . . . . ?
As1 C1 C2 C3 178.0(3) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C3 C4 C5 C6 -1.0(6) . . . . ?
C2 C1 C6 O1 -179.7(3) . . . . ?
As1 C1 C6 O1 1.1(5) . . . . ?
C2 C1 C6 C5 0.7(6) . . . . ?
As1 C1 C6 C5 -178.4(3) . . . . ?
C4 C5 C6 O1 -179.3(4) . . . . ?
C4 C5 C6 C1 0.3(6) . . . . ?
C12 C7 C8 C9 0.8(6) . . . . ?
O1 C7 C8 C9 -180.0(4) . . . . ?
C7 C8 C9 C10 0.3(7) . . . . ?
C8 C9 C10 C11 -0.5(7) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
O1 C7 C12 C11 179.2(4) . . . . ?
C8 C7 C12 C11 -1.7(6) . . . . ?
O1 C7 C12 As1 1.3(6) . . . . ?
C8 C7 C12 As1 -179.5(3) . . . . ?
C10 C11 C12 C7 1.5(6) . . . . ?
C10 C11 C12 As1 179.4(3) . . . . ?
C18 C13 C14 C15 0.3(6) . . . . ?
As1 C13 C14 C15 -172.0(3) . . . . ?
C13 C14 C15 F15 -179.0(3) . . . . ?
C13 C14 C15 C16 1.5(6) . . . . ?
F15 C15 C16 C17 178.5(4) . . . . ?
C14 C15 C16 C17 -2.0(6) . . . . ?
C15 C16 C17 C18 0.7(6) . . . . ?
C16 C17 C18 C13 1.1(6) . . . . ?
C14 C13 C18 C17 -1.5(6) . . . . ?
As1 C13 C18 C17 170.4(3) . . . . ?
C1 C6 O1 C7 21.8(6) . . . . ?
C5 C6 O1 C7 -158.6(3) . . . . ?
C12 C7 O1 C6 -23.2(6) . . . . ?
C8 C7 O1 C6 157.6(4) . . . . ?

_refine_diff_density_max         1.688
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.195

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_milya24_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1960234'
loop_
_audit_author_name
_audit_author_address
'Alexey Dobrynin'
;Arbuzov Institute of Organic and Physical Chemistry of RAS
Russia
;
_audit_update_record             
;
2019-10-18 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_audit_creation_date             2019-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
tetra-(μ³-iodo)-tetrakis(10-(p-fluorophenyl)phenoxarsine)copper(I)
;
_chemical_formula_moiety         'C72 H48 As4 Cu4 F4 I4 O4'
_chemical_formula_sum            'C72 H48 As4 Cu4 F4 I4 O4'
_chemical_formula_weight         2114.54
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   16.4495(7)
_cell_length_b                   16.4495(7)
_cell_length_c                   12.6800(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3431.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      26.64
_shelx_estimated_absorpt_T_max   0.506
_shelx_estimated_absorpt_T_min   0.265
_exptl_absorpt_coefficient_mu    4.996
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.158
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33491
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.564
_diffrn_reflns_theta_min         3.202
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                4019
_reflns_number_total             4348
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.997
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details 
;
 Flack x determined using 1699 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.066(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         4348
_refine_ls_number_restraints     197
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.180
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+57.0236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1002
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C13A \\sim C14A \\sim C15A \\sim C16A \\sim C17A \\sim C18A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C7A \\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim C12A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(C13A) = Uanis(C14A) = Uanis(C15A) = Uanis(C16A) = Uanis(C17A) =
Uanis(C18A)
Uanis(C17B) = Uanis(C18B) = Uanis(C13B) = Uanis(C14B) = Uanis(C15B) =
Uanis(C16B)
Uanis(C12A) = Uanis(C13B)
Uanis(C12A) = Uanis(C7A) = Uanis(C8A) = Uanis(C9A) = Uanis(C10A) = Uanis(C11A)
Uanis(C1B) = Uanis(C2B) = Uanis(C3B) = Uanis(C4B) = Uanis(C5B) = Uanis(C6B)
Uanis(C11B) = Uanis(C12B) = Uanis(C7B) = Uanis(C8B) = Uanis(C9B) = Uanis(C10B)
Uanis(C2A) = Uanis(C3A) = Uanis(C4A) = Uanis(C5A) = Uanis(C6A) = Uanis(C1A)
4. Others
 Sof(F1A)=Sof(C13B)=Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=
 Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18B)=Sof(O1B)=Sof(C1B)=Sof(C2B)=Sof(H2B)=
 Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(C11B)=
 Sof(H11B)=Sof(C7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(H10B)=
 Sof(C12B)=1-FVAR(1)
 Sof(F1B)=Sof(O1A)=Sof(C2A)=Sof(H2A)=Sof(C1A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=
 Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(C11A)=Sof(H11A)=Sof(C7A)=Sof(C8A)=
 Sof(H8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C12A)=Sof(C13A)=Sof(C14A)=
 Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=
 Sof(H18A)=FVAR(1)
5.a Free rotating group:
 C2A(C1A,C3A,C4A,C5A,C6A), C11A(C7A,C8A,C9A,C10A,C12A), F1A(C13B,C14B,C15B,
 C16B,C17B,C18B), C1B(C2B,C3B,C4B,C5B,C6B), C11B(C7B,C8B,C9B,C10B,C12B)
5.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C11A(H11A), C8A(H8A), C9A(H9A),
 C10A(H10A), C14A(H14A), C15A(H15A), C17A(H17A), C18A(H18A), C14B(H14B),
 C15B(H15B), C17B(H17B), C18B(H18B), C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B),
 C11B(H11B), C8B(H8B), C9B(H9B), C10B(H10B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.40523(5) 0.09445(5) 0.37428(5) 0.02699(17) Uani 1 1 d . U . . .
As1 As 0.64392(7) 0.14413(7) 0.43611(8) 0.0217(2) Uani 1 1 d . U . . .
Cu1 Cu 0.55981(9) 0.05998(9) 0.32906(11) 0.0278(3) Uani 1 1 d . U . . .
F1B F 0.5952(14) 0.5051(9) 0.3807(19) 0.073(6) Uani 0.521(8) 1 d . U P A 1
O1A O 0.7888(12) 0.1523(18) 0.6083(16) 0.072(8) Uani 0.521(8) 1 d . U P A 1
C2A C 0.5682(8) 0.1374(13) 0.6374(13) 0.043(3) Uani 0.521(8) 1 d . U P A 1
H2A H 0.520495 0.133759 0.598422 0.052 Uiso 0.521(8) 1 calc R . P A 1
C1A C 0.6432(10) 0.1384(14) 0.5861(10) 0.043(3) Uani 0.521(8) 1 d G U P A 1
C3A C 0.5648(8) 0.1420(13) 0.7471(13) 0.043(3) Uani 0.521(8) 1 d G U P A 1
H3A H 0.514805 0.141350 0.781306 0.052 Uiso 0.521(8) 1 calc R . P A 1
C4A C 0.6364(10) 0.1475(14) 0.8056(10) 0.043(3) Uani 0.521(8) 1 d G U P A 1
H4A H 0.634140 0.150544 0.878769 0.052 Uiso 0.521(8) 1 calc R . P A 1
C5A C 0.7114(8) 0.1485(13) 0.7543(12) 0.043(3) Uani 0.521(8) 1 d G U P A 1
H5A H 0.759132 0.152175 0.793345 0.052 Uiso 0.521(8) 1 calc R . P A 1
C6A C 0.7148(8) 0.1440(14) 0.6446(12) 0.043(3) Uani 0.521(8) 1 d G U P A 1
C11A C 0.7883(9) 0.1341(13) 0.3154(14) 0.0424(18) Uani 0.521(8) 1 d . U P A 1
H11A H 0.752444 0.130996 0.258784 0.051 Uiso 0.521(8) 1 calc R . P A 1
C7A C 0.8120(12) 0.1422(14) 0.5031(12) 0.0424(18) Uani 0.521(8) 1 d G U P A 1
C8A C 0.8957(11) 0.1433(13) 0.4852(13) 0.0424(18) Uani 0.521(8) 1 d G U P A 1
H8A H 0.931496 0.146348 0.541751 0.051 Uiso 0.521(8) 1 calc R . P A 1
C9A C 0.9256(8) 0.1397(12) 0.3824(15) 0.0424(18) Uani 0.521(8) 1 d G U P A 1
H9A H 0.981369 0.140392 0.370433 0.051 Uiso 0.521(8) 1 calc R . P A 1
C10A C 0.8719(10) 0.1351(13) 0.2975(12) 0.0424(18) Uani 0.521(8) 1 d G U P A 1
H10A H 0.891824 0.132784 0.228959 0.051 Uiso 0.521(8) 1 calc R . P A 1
C12A C 0.7584(8) 0.1376(13) 0.4182(16) 0.0424(18) Uani 0.521(8) 1 d G U P A 1
C13A C 0.631(2) 0.2633(16) 0.422(2) 0.033(2) Uani 0.521(8) 1 d . U P A 1
C14A C 0.5760(17) 0.2948(15) 0.3358(19) 0.033(2) Uani 0.521(8) 1 d . U P A 1
H14A H 0.549923 0.258789 0.290416 0.039 Uiso 0.521(8) 1 calc R . P A 1
C15A C 0.5652(16) 0.3718(14) 0.326(2) 0.033(2) Uani 0.521(8) 1 d . U P A 1
H15A H 0.532214 0.392999 0.273111 0.039 Uiso 0.521(8) 1 calc R . P A 1
C16A C 0.6037(17) 0.4208(15) 0.3959(19) 0.033(2) Uani 0.521(8) 1 d . U P A 1
C17A C 0.657(2) 0.3983(17) 0.469(2) 0.033(2) Uani 0.521(8) 1 d . U P A 1
H17A H 0.688180 0.435564 0.506294 0.039 Uiso 0.521(8) 1 calc R . P A 1
C18A C 0.6616(18) 0.3180(17) 0.486(2) 0.033(2) Uani 0.521(8) 1 d . U P A 1
H18A H 0.688101 0.300079 0.546025 0.039 Uiso 0.521(8) 1 calc R . P A 1
F1A F 1.0065(7) 0.0939(13) 0.3808(17) 0.076(7) Uani 0.479(8) 1 d . U P A 2
C13B C 0.7603(7) 0.1277(13) 0.4183(18) 0.0424(18) Uani 0.479(8) 1 d G U P A 2
C14B C 0.7893(8) 0.0776(13) 0.3380(17) 0.0424(18) Uani 0.479(8) 1 d G U P A 2
H14B H 0.752854 0.051899 0.292919 0.051 Uiso 0.479(8) 1 calc R . P A 2
C15B C 0.8726(8) 0.0658(11) 0.3247(13) 0.0424(18) Uani 0.479(8) 1 d G U P A 2
H15B H 0.892328 0.032487 0.271320 0.051 Uiso 0.479(8) 1 calc R . P A 2
C16B C 0.9253(7) 0.1051(9) 0.3932(11) 0.0424(18) Uani 0.479(8) 1 d G U P A 2
C17B C 0.8984(10) 0.1553(11) 0.4737(13) 0.0424(18) Uani 0.479(8) 1 d G U P A 2
H17B H 0.935068 0.180873 0.518512 0.051 Uiso 0.479(8) 1 calc R . P A 2
C18B C 0.8148(11) 0.1664(13) 0.4859(17) 0.0424(18) Uani 0.479(8) 1 d G U P A 2
H18B H 0.795427 0.199786 0.539435 0.051 Uiso 0.479(8) 1 calc R . P A 2
O1B O 0.654(2) 0.2882(13) 0.6070(19) 0.077(9) Uani 0.479(8) 1 d . U P A 2
C1B C 0.6380(16) 0.1421(11) 0.5873(11) 0.044(3) Uani 0.479(8) 1 d . U P A 2
C2B C 0.6380(14) 0.0672(9) 0.6387(14) 0.044(3) Uani 0.479(8) 1 d G U P A 2
H2B H 0.634170 0.019364 0.599854 0.053 Uiso 0.479(8) 1 calc R . P A 2
C3B C 0.6437(14) 0.0639(9) 0.7483(14) 0.044(3) Uani 0.479(8) 1 d G U P A 2
H3B H 0.643740 0.013905 0.782608 0.053 Uiso 0.479(8) 1 calc R . P A 2
C4B C 0.6494(15) 0.1356(11) 0.8066(11) 0.044(3) Uani 0.479(8) 1 d G U P A 2
H4B H 0.653192 0.133434 0.879696 0.053 Uiso 0.479(8) 1 calc R . P A 2
C5B C 0.6494(14) 0.2105(9) 0.7552(14) 0.044(3) Uani 0.479(8) 1 d G U P A 2
H5B H 0.653231 0.258328 0.793992 0.053 Uiso 0.479(8) 1 calc R . P A 2
C6B C 0.6437(15) 0.2138(9) 0.6455(14) 0.044(3) Uani 0.479(8) 1 d G U P A 2
C11B C 0.6318(19) 0.2906(11) 0.3152(17) 0.050(4) Uani 0.479(8) 1 d . U P A 2
H11B H 0.627930 0.256185 0.257208 0.060 Uiso 0.479(8) 1 calc R . P A 2
C7B C 0.642(2) 0.3098(15) 0.5036(16) 0.050(4) Uani 0.479(8) 1 d G U P A 2
C8B C 0.6435(19) 0.3938(14) 0.4890(15) 0.050(4) Uani 0.479(8) 1 d G U P A 2
H8B H 0.647340 0.428244 0.546983 0.060 Uiso 0.479(8) 1 calc R . P A 2
C9B C 0.6389(17) 0.4262(9) 0.3876(18) 0.050(4) Uani 0.479(8) 1 d G U P A 2
H9B H 0.639760 0.482256 0.377919 0.060 Uiso 0.479(8) 1 calc R . P A 2
C10B C 0.6331(16) 0.3746(12) 0.3007(14) 0.050(4) Uani 0.479(8) 1 d G U P A 2
H10B H 0.630022 0.396270 0.233020 0.060 Uiso 0.479(8) 1 calc R . P A 2
C12B C 0.636(2) 0.2582(10) 0.417(2) 0.050(4) Uani 0.479(8) 1 d G U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6669(17) 2_655 ?
I1 Cu1 2.6676(17) . ?
I1 Cu1 2.7019(16) 8_545 ?
As1 Cu1 2.3819(18) . ?
As1 C1A 1.905(13) . ?
As1 C12A 1.899(13) . ?
As1 C13A 1.98(3) . ?
As1 C13B 1.946(11) . ?
As1 C1B 1.920(14) . ?
As1 C12B 1.897(16) . ?
Cu1 Cu1 2.811(2) 8_545 ?
Cu1 Cu1 2.787(3) 2_655 ?
Cu1 Cu1 2.811(2) 7 ?
F1B C16A 1.41(3) . ?
O1A C6A 1.31(2) . ?
O1A C7A 1.40(3) . ?
C2A H2A 0.9300 . ?
C2A C1A 1.3947 . ?
C2A C3A 1.3943 . ?
C1A C6A 1.3945 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.3945 . ?
C4A H4A 0.9300 . ?
C4A C5A 1.3941 . ?
C5A H5A 0.9300 . ?
C5A C6A 1.3944 . ?
C11A H11A 0.9300 . ?
C11A C10A 1.3939 . ?
C11A C12A 1.3945 . ?
C7A C8A 1.3947 . ?
C7A C12A 1.3944 . ?
C8A H8A 0.9300 . ?
C8A C9A 1.3942 . ?
C9A H9A 0.9300 . ?
C9A C10A 1.3946 . ?
C10A H10A 0.9300 . ?
C13A C14A 1.51(4) . ?
C13A C18A 1.31(3) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.28(3) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.36(3) . ?
C16A C17A 1.33(4) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.34(3) . ?
C18A H18A 0.9300 . ?
F1A C16B 1.3577 . ?
C13B C14B 1.3947 . ?
C13B C18B 1.3946 . ?
C14B H14B 0.9300 . ?
C14B C15B 1.3939 . ?
C15B H15B 0.9300 . ?
C15B C16B 1.3862 . ?
C16B C17B 1.3854 . ?
C17B H17B 0.9300 . ?
C17B C18B 1.3944 . ?
C18B H18B 0.9300 . ?
O1B C6B 1.33(3) . ?
O1B C7B 1.37(3) . ?
C1B C2B 1.3943 . ?
C1B C6B 1.3943 . ?
C2B H2B 0.9300 . ?
C2B C3B 1.3943 . ?
C3B H3B 0.9300 . ?
C3B C4B 1.3948 . ?
C4B H4B 0.9300 . ?
C4B C5B 1.3942 . ?
C5B H5B 0.9300 . ?
C5B C6B 1.3942 . ?
C11B H11B 0.9300 . ?
C11B C10B 1.3948 . ?
C11B C12B 1.3941 . ?
C7B C8B 1.3945 . ?
C7B C12B 1.3948 . ?
C8B H8B 0.9300 . ?
C8B C9B 1.3941 . ?
C9B H9B 0.9300 . ?
C9B C10B 1.3943 . ?
C10B H10B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 62.99(5) 2_655 . ?
Cu1 I1 Cu1 63.14(5) . 8_545 ?
Cu1 I1 Cu1 63.15(5) 2_655 8_545 ?
C1A As1 Cu1 122.5(6) . . ?
C1A As1 C13A 98.1(11) . . ?
C12A As1 Cu1 118.3(6) . . ?
C12A As1 C1A 97.0(8) . . ?
C12A As1 C13A 98.5(12) . . ?
C13A As1 Cu1 117.6(10) . . ?
C13B As1 Cu1 115.1(7) . . ?
C1B As1 Cu1 122.0(7) . . ?
C1B As1 C13B 99.4(10) . . ?
C12B As1 Cu1 117.6(9) . . ?
C12B As1 C13B 100.7(12) . . ?
C12B As1 C1B 98.3(10) . . ?
I1 Cu1 I1 111.19(5) 2_655 7 ?
I1 Cu1 I1 111.17(5) . 7 ?
I1 Cu1 I1 111.21(5) 2_655 . ?
I1 Cu1 Cu1 58.52(5) 2_655 2_655 ?
I1 Cu1 Cu1 57.84(6) 7 7 ?
I1 Cu1 Cu1 59.03(4) . 8_545 ?
I1 Cu1 Cu1 58.49(5) . 2_655 ?
I1 Cu1 Cu1 107.67(5) 2_655 8_545 ?
I1 Cu1 Cu1 107.39(3) 7 2_655 ?
I1 Cu1 Cu1 57.82(6) 7 8_545 ?
I1 Cu1 Cu1 107.65(5) . 7 ?
I1 Cu1 Cu1 59.04(4) 2_655 7 ?
As1 Cu1 I1 107.35(6) . 7 ?
As1 Cu1 I1 107.92(6) . . ?
As1 Cu1 I1 107.81(6) . 2_655 ?
As1 Cu1 Cu1 145.26(4) . 2_655 ?
As1 Cu1 Cu1 144.42(8) . 7 ?
As1 Cu1 Cu1 144.51(9) . 8_545 ?
Cu1 Cu1 Cu1 60.29(3) 2_655 7 ?
Cu1 Cu1 Cu1 59.42(6) 7 8_545 ?
Cu1 Cu1 Cu1 60.29(3) 2_655 8_545 ?
C6A O1A C7A 125.3(19) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C2A C1A As1 118.1(9) . . ?
C6A C1A As1 121.5(9) . . ?
C6A C1A C2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
O1A C6A C1A 127.2(14) . . ?
O1A C6A C5A 112.5(14) . . ?
C5A C6A C1A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C8A C7A O1A 115.1(15) . . ?
C12A C7A O1A 124.8(15) . . ?
C12A C7A C8A 119.9 . . ?
C7A C8A H8A 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C11A C12A As1 117.6(11) . . ?
C7A C12A As1 122.1(11) . . ?
C7A C12A C11A 120.0 . . ?
C14A C13A As1 118(2) . . ?
C18A C13A As1 126(2) . . ?
C18A C13A C14A 116(2) . . ?
C13A C14A H14A 120.3 . . ?
C15A C14A C13A 119(2) . . ?
C15A C14A H14A 120.3 . . ?
C14A C15A H15A 121.4 . . ?
C14A C15A C16A 117(3) . . ?
C16A C15A H15A 121.4 . . ?
C15A C16A F1B 117(2) . . ?
C17A C16A F1B 116(2) . . ?
C17A C16A C15A 127(2) . . ?
C16A C17A H17A 122.5 . . ?
C16A C17A C18A 115(3) . . ?
C18A C17A H17A 122.5 . . ?
C13A C18A C17A 124(3) . . ?
C13A C18A H18A 118.0 . . ?
C17A C18A H18A 118.0 . . ?
C14B C13B As1 120.2(11) . . ?
C18B C13B As1 119.9(11) . . ?
C18B C13B C14B 119.9 . . ?
C13B C14B H14B 119.8 . . ?
C15B C14B C13B 120.5 . . ?
C15B C14B H14B 119.8 . . ?
C14B C15B H15B 120.8 . . ?
C16B C15B C14B 118.3 . . ?
C16B C15B H15B 120.8 . . ?
F1A C16B C15B 118.7 . . ?
F1A C16B C17B 118.7 . . ?
C17B C16B C15B 122.6 . . ?
C16B C17B H17B 120.8 . . ?
C16B C17B C18B 118.3 . . ?
C18B C17B H17B 120.8 . . ?
C13B C18B H18B 119.8 . . ?
C17B C18B C13B 120.4 . . ?
C17B C18B H18B 119.8 . . ?
C6B O1B C7B 125(2) . . ?
C2B C1B As1 118.8(10) . . ?
C2B C1B C6B 120.0 . . ?
C6B C1B As1 120.7(10) . . ?
C1B C2B H2B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
O1B C6B C1B 126.4(16) . . ?
O1B C6B C5B 113.2(16) . . ?
C5B C6B C1B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C12B C11B C10B 120.0 . . ?
O1B C7B C8B 112.4(19) . . ?
O1B C7B C12B 127.4(19) . . ?
C8B C7B C12B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B C7B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B C11B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C11B C12B As1 120.1(14) . . ?
C11B C12B C7B 120.0 . . ?
C7B C12B As1 119.6(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Mus212
_database_code_depnum_ccdc_archive 'CCDC 1960235'
loop_
_audit_author_name
_audit_author_address
'Alexey Dobrynin'
;Arbuzov Institute of Organic and Physical Chemistry of RAS
Russia
;
_audit_update_record             
;
2019-10-18 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
;
tetra-(μ³-iodo)-tetrakis(10-(p-ethoxyphenyl)phenoxarsine)copper(I)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H68 As4 Cu4 I4 O8, C2 H3 N'
_chemical_formula_sum            'C82 H71 As4 Cu4 I4 N O8'
_chemical_formula_weight         2259.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4737(6)
_cell_length_b                   13.1687(6)
_cell_length_c                   25.6324(12)
_cell_angle_alpha                77.387(2)
_cell_angle_beta                 76.819(2)
_cell_angle_gamma                83.848(2)
_cell_volume                     3993.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9884
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      30.51

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_F_000             2188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    4.297
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53018
_diffrn_reflns_av_unetI/netI     0.1137
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         0.833
_diffrn_reflns_theta_max         30.774
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             23865
_reflns_number_gt                16013
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0789P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23865
_refine_ls_number_parameters     927
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1650
_refine_ls_wR_factor_gt          0.1344
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.4227(5) 0.8277(5) 0.3056(3) 0.0133(13) Uani 1 1 d . . . . .
C2 C -0.4192(6) 0.8416(6) 0.3572(3) 0.0166(14) Uani 1 1 d . . . . .
H2 H -0.373058 0.797802 0.377310 0.020 Uiso 1 1 calc R U . . .
C3 C -0.4849(6) 0.9212(6) 0.3790(3) 0.0193(15) Uani 1 1 d . . . . .
H3 H -0.483385 0.929464 0.413946 0.023 Uiso 1 1 calc R U . . .
C4 C -0.5513(6) 0.9870(6) 0.3494(3) 0.0203(16) Uani 1 1 d . . . . .
H4 H -0.594958 1.039688 0.364307 0.024 Uiso 1 1 calc R U . . .
C5 C -0.5541(6) 0.9759(6) 0.2976(3) 0.0218(16) Uani 1 1 d . . . . .
H5 H -0.598790 1.021410 0.277364 0.026 Uiso 1 1 calc R U . . .
C6 C -0.4894(6) 0.8962(5) 0.2759(3) 0.0159(14) Uani 1 1 d . . . . .
C7 C -0.4643(5) 0.8125(6) 0.1977(3) 0.0144(14) Uani 1 1 d . . . . .
C8 C -0.5090(5) 0.8178(6) 0.1520(3) 0.0180(15) Uani 1 1 d . . . . .
H8 H -0.556398 0.874106 0.141390 0.022 Uiso 1 1 calc R U . . .
C9 C -0.4828(6) 0.7396(6) 0.1225(3) 0.0217(16) Uani 1 1 d . . . . .
H9 H -0.513091 0.743547 0.092114 0.026 Uiso 1 1 calc R U . . .
C10 C -0.4116(6) 0.6545(6) 0.1375(3) 0.0217(16) Uani 1 1 d . . . . .
H10 H -0.394137 0.601410 0.117767 0.026 Uiso 1 1 calc R U . . .
C11 C -0.3676(6) 0.6519(6) 0.1830(3) 0.0162(14) Uani 1 1 d . . . . .
H11 H -0.318703 0.596477 0.193045 0.019 Uiso 1 1 calc R U . . .
C12 C -0.3939(5) 0.7285(5) 0.2141(3) 0.0123(13) Uani 1 1 d . . . . .
C13 C -0.3828(5) 0.5941(5) 0.3239(3) 0.0110(13) Uani 1 1 d . . . . .
C14 C -0.4707(5) 0.5443(5) 0.3178(3) 0.0112(12) Uani 1 1 d . . . . .
H14 H -0.506423 0.572092 0.289282 0.013 Uiso 1 1 calc R U . . .
C15 C -0.5052(5) 0.4542(5) 0.3538(3) 0.0136(13) Uani 1 1 d . . . . .
H15 H -0.564847 0.422032 0.349802 0.016 Uiso 1 1 calc R U . . .
C16 C -0.4520(5) 0.4114(5) 0.3957(3) 0.0125(13) Uani 1 1 d . . . . .
C17 C -0.3628(6) 0.4613(6) 0.4020(3) 0.0177(15) Uani 1 1 d . . . . .
H17 H -0.327813 0.434180 0.430928 0.021 Uiso 1 1 calc R U . . .
C18 C -0.3275(6) 0.5503(5) 0.3654(3) 0.0156(14) Uani 1 1 d . . . . .
H18 H -0.266221 0.581279 0.368531 0.019 Uiso 1 1 calc R U . . .
C19 C -0.5551(6) 0.2598(5) 0.4229(3) 0.0216(16) Uani 1 1 d . . . . .
H19A H -0.532005 0.244632 0.386459 0.026 Uiso 1 1 calc R U . . .
H19B H -0.627542 0.296008 0.426000 0.026 Uiso 1 1 calc R U . . .
C20 C -0.5585(7) 0.1605(6) 0.4654(4) 0.032(2) Uani 1 1 d . . . . .
H20A H -0.485180 0.128961 0.464153 0.049 Uiso 1 1 calc R U . . .
H20B H -0.604309 0.113375 0.458142 0.049 Uiso 1 1 calc R U . . .
H20C H -0.588201 0.175993 0.500980 0.049 Uiso 1 1 calc R U . . .
C21 C 0.2139(5) 0.5645(5) 0.3880(3) 0.0129(13) Uani 1 1 d . . . . .
C22 C 0.2745(6) 0.6527(6) 0.3711(3) 0.0171(15) Uani 1 1 d . . . . .
H22 H 0.269149 0.697775 0.338281 0.021 Uiso 1 1 calc R U . . .
C23 C 0.3426(6) 0.6746(6) 0.4023(3) 0.0205(16) Uani 1 1 d . . . . .
H23 H 0.383010 0.733826 0.390182 0.025 Uiso 1 1 calc R U . . .
C24 C 0.3509(6) 0.6095(6) 0.4511(3) 0.0225(16) Uani 1 1 d . . . . .
H24 H 0.397465 0.623854 0.471838 0.027 Uiso 1 1 calc R U . . .
C25 C 0.2895(6) 0.5223(6) 0.4692(3) 0.0226(16) Uani 1 1 d . . . . .
H25 H 0.294161 0.477633 0.502226 0.027 Uiso 1 1 calc R U . . .
C26 C 0.2212(6) 0.5024(5) 0.4376(3) 0.0142(13) Uani 1 1 d . . . . .
C27 C 0.0699(7) 0.3938(6) 0.4458(3) 0.0212(16) Uani 1 1 d . . . . .
C28 C 0.0025(7) 0.3283(6) 0.4855(3) 0.0268(19) Uani 1 1 d . . . . .
H28 H 0.018301 0.306166 0.520057 0.032 Uiso 1 1 calc R U . . .
C29 C -0.0896(6) 0.2948(6) 0.4739(4) 0.029(2) Uani 1 1 d . . . . .
H29 H -0.133989 0.248653 0.500679 0.035 Uiso 1 1 calc R U . . .
C30 C -0.1172(6) 0.3289(6) 0.4230(4) 0.029(2) Uani 1 1 d . . . . .
H30 H -0.178525 0.305455 0.415341 0.035 Uiso 1 1 calc R U . . .
C31 C -0.0516(6) 0.3975(6) 0.3847(4) 0.0223(16) Uani 1 1 d . . . . .
H31 H -0.069979 0.422304 0.350766 0.027 Uiso 1 1 calc R U . . .
C32 C 0.0432(6) 0.4321(5) 0.3949(3) 0.0146(14) Uani 1 1 d . . . . .
C33 C 0.2447(6) 0.4303(5) 0.3044(3) 0.0130(13) Uani 1 1 d . . . . .
C34 C 0.2455(6) 0.3239(5) 0.3224(3) 0.0171(14) Uani 1 1 d . . . . .
H34 H 0.191992 0.294692 0.351965 0.020 Uiso 1 1 calc R U . . .
C35 C 0.3274(6) 0.2598(5) 0.2959(3) 0.0193(15) Uani 1 1 d . . . . .
H35 H 0.326745 0.187801 0.307639 0.023 Uiso 1 1 calc R U . . .
C36 C 0.4088(6) 0.3015(6) 0.2526(3) 0.0196(15) Uani 1 1 d . . . . .
C37 C 0.4097(6) 0.4097(5) 0.2343(3) 0.0151(14) Uani 1 1 d . . . . .
H37 H 0.464726 0.439106 0.205553 0.018 Uiso 1 1 calc R U . . .
C38 C 0.3263(5) 0.4722(5) 0.2600(3) 0.0122(13) Uani 1 1 d . . . . .
H38 H 0.324890 0.543951 0.247311 0.015 Uiso 1 1 calc R U . . .
C39 C 0.5665(7) 0.2698(7) 0.1829(3) 0.0290(19) Uani 1 1 d . . . . .
H39A H 0.613616 0.314237 0.192104 0.035 Uiso 1 1 calc R U . . .
H39B H 0.532240 0.310080 0.153895 0.035 Uiso 1 1 calc R U . . .
C40 C 0.6322(8) 0.1776(8) 0.1650(4) 0.044(3) Uani 1 1 d . . . . .
H40A H 0.680879 0.149355 0.189384 0.065 Uiso 1 1 calc R U . . .
H40B H 0.674643 0.198365 0.128570 0.065 Uiso 1 1 calc R U . . .
H40C H 0.583295 0.125661 0.165518 0.065 Uiso 1 1 calc R U . . .
C41 C 0.1155(5) 1.1387(5) 0.2284(3) 0.0130(9) Uani 1 1 d . . . . .
C42 C 0.2108(6) 1.1039(6) 0.1952(3) 0.0189(15) Uani 1 1 d . . . . .
H42 H 0.224348 1.033040 0.195174 0.023 Uiso 1 1 calc R U . . .
C43 C 0.2864(7) 1.1745(6) 0.1619(3) 0.0238(17) Uani 1 1 d . . . . .
H43 H 0.350340 1.151327 0.139843 0.029 Uiso 1 1 calc R U . . .
C44 C 0.2641(6) 1.2801(6) 0.1623(3) 0.0204(16) Uani 1 1 d . . . . .
H44 H 0.314145 1.327893 0.140931 0.024 Uiso 1 1 calc R U . . .
C45 C 0.1674(6) 1.3148(6) 0.1945(3) 0.0199(15) Uani 1 1 d . . . . .
H45 H 0.151996 1.385681 0.193970 0.024 Uiso 1 1 calc R U . . .
C46 C 0.0944(6) 1.2433(5) 0.2274(3) 0.0165(14) Uani 1 1 d . . . . .
C47 C -0.0990(6) 1.2409(5) 0.2730(3) 0.0155(14) Uani 1 1 d . . . . .
C48 C -0.1899(6) 1.3126(6) 0.2781(3) 0.0196(15) Uani 1 1 d . . . . .
H48 H -0.181052 1.383723 0.272402 0.024 Uiso 1 1 calc R U . . .
C49 C -0.2921(6) 1.2744(6) 0.2918(3) 0.0186(15) Uani 1 1 d . . . . .
H49 H -0.354125 1.320363 0.295178 0.022 Uiso 1 1 calc R U . . .
C50 C -0.3056(6) 1.1683(6) 0.3007(3) 0.0203(15) Uani 1 1 d . . . . .
H50 H -0.376289 1.144322 0.309610 0.024 Uiso 1 1 calc R U . . .
C51 C -0.2161(5) 1.0986(6) 0.2966(3) 0.0154(14) Uani 1 1 d . . . . .
H51 H -0.225750 1.027653 0.302479 0.019 Uiso 1 1 calc R U . . .
C52 C -0.1090(5) 1.1349(5) 0.2833(3) 0.0130(9) Uani 1 1 d . . . . .
C53 C 0.0692(5) 1.0286(5) 0.3451(3) 0.0104(12) Uani 1 1 d . . . . .
C54 C 0.0443(6) 1.1048(5) 0.3771(3) 0.0163(14) Uani 1 1 d . . . . .
H54 H -0.000828 1.163458 0.367213 0.020 Uiso 1 1 calc R U . . .
C55 C 0.0879(6) 1.0922(5) 0.4242(3) 0.0161(14) Uani 1 1 d . . . . .
H55 H 0.071939 1.142732 0.445653 0.019 Uiso 1 1 calc R U . . .
C56 C 0.1552(6) 1.0039(6) 0.4387(3) 0.0164(14) Uani 1 1 d . . . . .
C57 C 0.1795(6) 0.9289(5) 0.4069(3) 0.0152(14) Uani 1 1 d . . . . .
H57 H 0.225255 0.870555 0.416568 0.018 Uiso 1 1 calc R U . . .
C58 C 0.1362(6) 0.9399(5) 0.3609(3) 0.0146(14) Uani 1 1 d . . . . .
H58 H 0.151626 0.888235 0.340162 0.017 Uiso 1 1 calc R U . . .
C59 C 0.1688(6) 1.0517(6) 0.5220(3) 0.0186(15) Uani 1 1 d . . . . .
H59A H 0.089213 1.055424 0.534407 0.022 Uiso 1 1 calc R U . . .
H59B H 0.192244 1.121474 0.505327 0.022 Uiso 1 1 calc R U . . .
C60 C 0.2236(6) 1.0059(6) 0.5690(3) 0.0229(16) Uani 1 1 d . . . . .
H60C H 0.197547 0.937984 0.585905 0.034 Uiso 1 1 calc R U . . .
H60A H 0.206240 1.050218 0.595358 0.034 Uiso 1 1 calc R U . . .
H60B H 0.302037 1.000160 0.555876 0.034 Uiso 1 1 calc R U . . .
C61 C 0.0138(6) 0.7845(5) 0.0328(3) 0.0137(13) Uani 1 1 d . . . . .
C62 C -0.0892(6) 0.7386(6) 0.0514(3) 0.0220(16) Uani 1 1 d . . . . .
H62 H -0.109989 0.705319 0.087805 0.026 Uiso 1 1 calc R U . . .
C63 C -0.1580(6) 0.7425(6) 0.0167(3) 0.0237(17) Uani 1 1 d . . . . .
H63 H -0.224500 0.710287 0.028976 0.028 Uiso 1 1 calc R U . . .
C64 C -0.1283(6) 0.7954(7) -0.0376(4) 0.0274(18) Uani 1 1 d . . . . .
H64 H -0.175620 0.799196 -0.061308 0.033 Uiso 1 1 calc R U . . .
C65 C -0.0282(7) 0.8421(6) -0.0562(3) 0.0244(17) Uani 1 1 d . . . . .
H65 H -0.008788 0.877248 -0.092312 0.029 Uiso 1 1 calc R U . . .
C66 C 0.0425(6) 0.8366(6) -0.0211(3) 0.0187(15) Uani 1 1 d . . . . .
C67 C 0.2043(6) 0.9191(6) -0.0157(3) 0.0178(15) Uani 1 1 d . . . . .
C68 C 0.2751(6) 0.9935(6) -0.0482(3) 0.0207(16) Uani 1 1 d . . . . .
H68 H 0.276042 1.015228 -0.085305 0.025 Uiso 1 1 calc R U . . .
C69 C 0.3449(6) 1.0347(6) -0.0237(3) 0.0214(16) Uani 1 1 d . . . . .
H69 H 0.393074 1.084471 -0.044846 0.026 Uiso 1 1 calc R U . . .
C70 C 0.3434(6) 1.0022(5) 0.0324(3) 0.0186(15) Uani 1 1 d . . . . .
H70 H 0.390835 1.029391 0.048319 0.022 Uiso 1 1 calc R U . . .
C71 C 0.2701(6) 0.9288(5) 0.0638(3) 0.0150(14) Uani 1 1 d . . . . .
H71 H 0.266344 0.908632 0.101241 0.018 Uiso 1 1 calc R U . . .
C72 C 0.2013(5) 0.8848(5) 0.0391(3) 0.0119(13) Uani 1 1 d . . . . .
C73 C 0.2087(5) 0.6539(5) 0.0681(3) 0.0110(12) Uani 1 1 d . . . . .
C74 C 0.2135(6) 0.6025(5) 0.0256(3) 0.0128(13) Uani 1 1 d . . . . .
H74 H 0.166021 0.624961 0.001599 0.015 Uiso 1 1 calc R U . . .
C75 C 0.2879(6) 0.5183(6) 0.0185(3) 0.0157(14) Uani 1 1 d . . . . .
H75 H 0.289004 0.483245 -0.009451 0.019 Uiso 1 1 calc R U . . .
C76 C 0.3616(5) 0.4862(5) 0.0535(3) 0.0109(12) Uani 1 1 d . . . . .
C77 C 0.3598(6) 0.5368(5) 0.0959(3) 0.0147(14) Uani 1 1 d . . . . .
H77 H 0.409638 0.515965 0.118737 0.018 Uiso 1 1 calc R U . . .
C78 C 0.2822(6) 0.6192(5) 0.1035(3) 0.0147(14) Uani 1 1 d . . . . .
H78 H 0.278799 0.651999 0.132575 0.018 Uiso 1 1 calc R U . . .
C79 C 0.4338(6) 0.3355(5) 0.0167(3) 0.0176(15) Uani 1 1 d . . . . .
H79A H 0.447779 0.370732 -0.021413 0.021 Uiso 1 1 calc R U . . .
H79B H 0.361448 0.307679 0.026143 0.021 Uiso 1 1 calc R U . . .
C80 C 0.5212(6) 0.2497(5) 0.0265(3) 0.0177(15) Uani 1 1 d . . . . .
H80A H 0.592633 0.277694 0.014378 0.027 Uiso 1 1 calc R U . . .
H80B H 0.516947 0.197005 0.006476 0.027 Uiso 1 1 calc R U . . .
H80C H 0.509634 0.219491 0.064816 0.027 Uiso 1 1 calc R U . . .
C90 C 0.8566(10) 0.4373(8) 0.1085(5) 0.049(3) Uani 1 1 d . . . . .
C91 C 0.9714(12) 0.4135(13) 0.1061(8) 0.119(8) Uani 1 1 d . . . . .
H91A H 1.002545 0.381962 0.075098 0.179 Uiso 1 1 calc R U . . .
H91B H 0.981977 0.365944 0.138940 0.179 Uiso 1 1 calc R U . . .
H91C H 1.007170 0.476388 0.102489 0.179 Uiso 1 1 calc R U . . .
O1 O -0.4985(5) 0.8961(4) 0.2231(2) 0.0221(12) Uani 1 1 d . . . . .
O2 O 0.1635(5) 0.4131(4) 0.4603(2) 0.0237(12) Uani 1 1 d . . . . .
O3 O 0.0023(4) 1.2862(4) 0.2590(2) 0.0225(12) Uani 1 1 d . . . . .
O4 O 0.1406(5) 0.8834(4) -0.0455(2) 0.0250(12) Uani 1 1 d . . . . .
O16 O -0.4780(4) 0.3225(4) 0.4325(2) 0.0208(11) Uani 1 1 d . . . . .
O36 O 0.4845(4) 0.2311(4) 0.2297(2) 0.0233(12) Uani 1 1 d . . . . .
O56 O 0.2016(4) 0.9840(4) 0.4835(2) 0.0185(11) Uani 1 1 d . . . . .
O76 O 0.4401(4) 0.4062(4) 0.05125(19) 0.0125(9) Uani 1 1 d . . . . .
Cu1 Cu 0.03699(7) 0.77200(6) 0.17581(3) 0.01229(17) Uani 1 1 d . . . . .
Cu2 Cu 0.00218(7) 0.87700(6) 0.25653(3) 0.01223(17) Uani 1 1 d . . . . .
Cu3 Cu -0.13955(6) 0.74281(6) 0.25741(3) 0.01252(17) Uani 1 1 d . . . . .
Cu4 Cu 0.05151(7) 0.66138(6) 0.28203(4) 0.01308(17) Uani 1 1 d . . . . .
As1 As -0.32876(5) 0.72061(5) 0.27491(3) 0.01029(14) Uani 1 1 d . . . . .
As2 As 0.13542(6) 0.52535(5) 0.33892(3) 0.01100(14) Uani 1 1 d . . . . .
As3 As 0.01868(5) 1.03844(5) 0.27785(3) 0.00985(13) Uani 1 1 d . . . . .
As4 As 0.11090(5) 0.77434(5) 0.08244(3) 0.00995(13) Uani 1 1 d . . . . .
I1 I -0.03641(4) 0.58044(3) 0.21611(2) 0.01322(10) Uani 1 1 d . . . . .
I2 I 0.20421(3) 0.79094(3) 0.22371(2) 0.01116(9) Uani 1 1 d . . . . .
I3 I -0.12273(4) 0.92106(3) 0.18178(2) 0.01317(10) Uani 1 1 d . . . . .
I4 I -0.09222(3) 0.75740(3) 0.35239(2) 0.01147(9) Uani 1 1 d . . . . .
N90 N 0.7689(8) 0.4573(7) 0.1108(4) 0.054(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.383(10) . ?
C1 C2 1.385(9) . ?
C1 As1 1.921(7) . ?
C2 C3 1.395(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.363(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(9) . ?
C5 H5 0.9300 . ?
C6 O1 1.384(9) . ?
C7 O1 1.379(8) . ?
C7 C12 1.388(10) . ?
C7 C8 1.395(9) . ?
C8 C9 1.375(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.396(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(9) . ?
C11 H11 0.9300 . ?
C12 As1 1.895(7) . ?
C13 C18 1.388(9) . ?
C13 C14 1.390(9) . ?
C13 As1 1.935(7) . ?
C14 C15 1.377(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(9) . ?
C15 H15 0.9300 . ?
C16 O16 1.350(8) . ?
C16 C17 1.409(9) . ?
C17 C18 1.375(10) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 O16 1.425(8) . ?
C19 C20 1.506(11) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C26 1.370(10) . ?
C21 C22 1.388(9) . ?
C21 As2 1.939(7) . ?
C22 C23 1.381(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(10) . ?
C25 H25 0.9300 . ?
C26 O2 1.390(9) . ?
C27 O2 1.365(10) . ?
C27 C28 1.366(11) . ?
C27 C32 1.395(11) . ?
C28 C29 1.387(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.391(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.362(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.408(10) . ?
C31 H31 0.9300 . ?
C32 As2 1.916(7) . ?
C33 C34 1.376(10) . ?
C33 C38 1.397(9) . ?
C33 As2 1.943(6) . ?
C34 C35 1.403(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(11) . ?
C35 H35 0.9300 . ?
C36 O36 1.377(8) . ?
C36 C37 1.400(10) . ?
C37 C38 1.391(9) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 O36 1.425(10) . ?
C39 C40 1.487(11) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C46 1.370(9) . ?
C41 C42 1.393(9) . ?
C41 As3 1.930(7) . ?
C42 C43 1.399(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.390(11) . ?
C43 H43 0.9300 . ?
C44 C45 1.392(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.383(10) . ?
C45 H45 0.9300 . ?
C46 O3 1.390(9) . ?
C47 C52 1.377(9) . ?
C47 O3 1.394(8) . ?
C47 C48 1.397(10) . ?
C48 C49 1.363(10) . ?
C48 H48 0.9300 . ?
C49 C50 1.388(10) . ?
C49 H49 0.9300 . ?
C50 C51 1.367(10) . ?
C50 H50 0.9300 . ?
C51 C52 1.409(9) . ?
C51 H51 0.9300 . ?
C52 As3 1.927(7) . ?
C53 C54 1.397(9) . ?
C53 C58 1.401(9) . ?
C53 As3 1.940(6) . ?
C54 C55 1.407(10) . ?
C54 H54 0.9300 . ?
C55 C56 1.392(10) . ?
C55 H55 0.9300 . ?
C56 O56 1.364(8) . ?
C56 C57 1.382(9) . ?
C57 C58 1.380(9) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 O56 1.435(8) . ?
C59 C60 1.502(10) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C61 C66 1.386(10) . ?
C61 C62 1.416(10) . ?
C61 As4 1.924(7) . ?
C62 C63 1.361(10) . ?
C62 H62 0.9300 . ?
C63 C64 1.398(12) . ?
C63 H63 0.9300 . ?
C64 C65 1.389(11) . ?
C64 H64 0.9300 . ?
C65 C66 1.382(10) . ?
C65 H65 0.9300 . ?
C66 O4 1.383(9) . ?
C67 C72 1.371(10) . ?
C67 C68 1.388(10) . ?
C67 O4 1.395(8) . ?
C68 C69 1.394(10) . ?
C68 H68 0.9300 . ?
C69 C70 1.404(11) . ?
C69 H69 0.9300 . ?
C70 C71 1.391(10) . ?
C70 H70 0.9300 . ?
C71 C72 1.410(9) . ?
C71 H71 0.9300 . ?
C72 As4 1.922(7) . ?
C73 C74 1.391(9) . ?
C73 C78 1.408(9) . ?
C73 As4 1.943(6) . ?
C74 C75 1.384(9) . ?
C74 H74 0.9300 . ?
C75 C76 1.398(9) . ?
C75 H75 0.9300 . ?
C76 O76 1.361(7) . ?
C76 C77 1.387(9) . ?
C77 C78 1.391(9) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 O76 1.437(8) . ?
C79 C80 1.505(10) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C90 N90 1.089(13) . ?
C90 C91 1.423(17) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
Cu1 As4 2.3552(10) . ?
Cu1 I3 2.6457(9) . ?
Cu1 Cu2 2.6630(11) . ?
Cu1 Cu3 2.6649(11) . ?
Cu1 I1 2.6823(9) . ?
Cu1 I2 2.7079(9) . ?
Cu1 Cu4 2.8290(12) . ?
Cu2 As3 2.3481(10) . ?
Cu2 Cu3 2.6234(11) . ?
Cu2 I3 2.6678(10) . ?
Cu2 I2 2.6795(9) . ?
Cu2 I4 2.7004(10) . ?
Cu2 Cu4 2.8047(11) . ?
Cu3 As1 2.3377(10) . ?
Cu3 Cu4 2.6589(12) . ?
Cu3 I1 2.6694(9) . ?
Cu3 I4 2.6826(9) . ?
Cu3 I3 2.6917(10) . ?
Cu4 As2 2.3632(11) . ?
Cu4 I2 2.6565(9) . ?
Cu4 I1 2.6601(9) . ?
Cu4 I4 2.6648(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 118.7(6) . . ?
C6 C1 As1 121.4(5) . . ?
C2 C1 As1 119.8(5) . . ?
C1 C2 C3 120.1(7) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.3(7) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.5(7) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.4(7) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 O1 126.0(6) . . ?
C1 C6 C5 121.0(7) . . ?
O1 C6 C5 113.1(6) . . ?
O1 C7 C12 126.3(6) . . ?
O1 C7 C8 113.2(6) . . ?
C12 C7 C8 120.5(6) . . ?
C9 C8 C7 119.9(7) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 121.0(7) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 117.7(7) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C12 C11 C10 122.6(7) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C11 C12 C7 118.2(6) . . ?
C11 C12 As1 120.1(5) . . ?
C7 C12 As1 121.6(5) . . ?
C18 C13 C14 119.4(6) . . ?
C18 C13 As1 117.5(5) . . ?
C14 C13 As1 123.0(5) . . ?
C15 C14 C13 120.4(6) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.4(6) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
O16 C16 C15 125.0(6) . . ?
O16 C16 C17 115.6(6) . . ?
C15 C16 C17 119.4(6) . . ?
C18 C17 C16 119.9(7) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 120.3(6) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
O16 C19 C20 107.0(7) . . ?
O16 C19 H19A 110.3 . . ?
C20 C19 H19A 110.3 . . ?
O16 C19 H19B 110.3 . . ?
C20 C19 H19B 110.3 . . ?
H19A C19 H19B 108.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 117.4(7) . . ?
C26 C21 As2 122.1(5) . . ?
C22 C21 As2 120.1(5) . . ?
C23 C22 C21 121.1(7) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 120.3(7) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.5(7) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 119.2(7) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C21 C26 C25 122.3(7) . . ?
C21 C26 O2 123.9(6) . . ?
C25 C26 O2 113.8(6) . . ?
O2 C27 C28 114.4(7) . . ?
O2 C27 C32 125.2(7) . . ?
C28 C27 C32 120.4(8) . . ?
C27 C28 C29 119.7(8) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 121.5(8) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C31 C30 C29 118.1(8) . . ?
C31 C30 H30 121.0 . . ?
C29 C30 H30 121.0 . . ?
C30 C31 C32 121.9(8) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C27 C32 C31 118.3(7) . . ?
C27 C32 As2 121.2(6) . . ?
C31 C32 As2 120.4(6) . . ?
C34 C33 C38 119.0(6) . . ?
C34 C33 As2 122.5(5) . . ?
C38 C33 As2 118.5(5) . . ?
C33 C34 C35 119.6(7) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 121.2(7) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
O36 C36 C35 116.1(7) . . ?
O36 C36 C37 124.2(7) . . ?
C35 C36 C37 119.8(6) . . ?
C38 C37 C36 118.4(7) . . ?
C38 C37 H37 120.8 . . ?
C36 C37 H37 120.8 . . ?
C37 C38 C33 122.0(6) . . ?
C37 C38 H38 119.0 . . ?
C33 C38 H38 119.0 . . ?
O36 C39 C40 106.9(8) . . ?
O36 C39 H39A 110.3 . . ?
C40 C39 H39A 110.3 . . ?
O36 C39 H39B 110.3 . . ?
C40 C39 H39B 110.3 . . ?
H39A C39 H39B 108.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 119.7(6) . . ?
C46 C41 As3 120.8(5) . . ?
C42 C41 As3 119.5(5) . . ?
C41 C42 C43 120.6(7) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 118.6(7) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
C43 C44 C45 120.6(7) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C46 C45 C44 119.6(7) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C41 C46 C45 120.9(7) . . ?
C41 C46 O3 124.3(6) . . ?
C45 C46 O3 114.7(6) . . ?
C52 C47 O3 123.3(6) . . ?
C52 C47 C48 122.8(7) . . ?
O3 C47 C48 113.8(6) . . ?
C49 C48 C47 117.4(7) . . ?
C49 C48 H48 121.3 . . ?
C47 C48 H48 121.3 . . ?
C48 C49 C50 121.5(7) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C51 C50 C49 120.6(7) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C52 119.7(7) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C47 C52 C51 117.9(6) . . ?
C47 C52 As3 121.5(5) . . ?
C51 C52 As3 120.6(5) . . ?
C54 C53 C58 119.5(6) . . ?
C54 C53 As3 123.8(5) . . ?
C58 C53 As3 116.7(5) . . ?
C53 C54 C55 119.6(6) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C56 C55 C54 119.8(6) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
O56 C56 C57 115.1(6) . . ?
O56 C56 C55 124.6(6) . . ?
C57 C56 C55 120.3(7) . . ?
C58 C57 C56 120.4(6) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C53 120.4(6) . . ?
C57 C58 H58 119.8 . . ?
C53 C58 H58 119.8 . . ?
O56 C59 C60 106.4(6) . . ?
O56 C59 H59A 110.4 . . ?
C60 C59 H59A 110.4 . . ?
O56 C59 H59B 110.4 . . ?
C60 C59 H59B 110.4 . . ?
H59A C59 H59B 108.6 . . ?
C59 C60 H60C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
H60C C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60C C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C66 C61 C62 119.1(7) . . ?
C66 C61 As4 121.2(5) . . ?
C62 C61 As4 119.7(6) . . ?
C63 C62 C61 120.7(7) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C62 C63 C64 119.6(7) . . ?
C62 C63 H63 120.2 . . ?
C64 C63 H63 120.2 . . ?
C65 C64 C63 120.2(7) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C66 C65 C64 120.2(8) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C65 C66 O4 114.1(7) . . ?
C65 C66 C61 120.1(7) . . ?
O4 C66 C61 125.8(7) . . ?
C72 C67 C68 122.3(7) . . ?
C72 C67 O4 125.4(6) . . ?
C68 C67 O4 112.3(6) . . ?
C67 C68 C69 118.4(7) . . ?
C67 C68 H68 120.8 . . ?
C69 C68 H68 120.8 . . ?
C68 C69 C70 120.9(7) . . ?
C68 C69 H69 119.5 . . ?
C70 C69 H69 119.5 . . ?
C71 C70 C69 119.1(7) . . ?
C71 C70 H70 120.4 . . ?
C69 C70 H70 120.4 . . ?
C70 C71 C72 120.2(7) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C67 C72 C71 119.0(7) . . ?
C67 C72 As4 121.9(5) . . ?
C71 C72 As4 119.0(5) . . ?
C74 C73 C78 118.6(6) . . ?
C74 C73 As4 125.6(5) . . ?
C78 C73 As4 115.8(5) . . ?
C75 C74 C73 120.8(6) . . ?
C75 C74 H74 119.6 . . ?
C73 C74 H74 119.6 . . ?
C74 C75 C76 119.7(6) . . ?
C74 C75 H75 120.1 . . ?
C76 C75 H75 120.1 . . ?
O76 C76 C77 112.7(6) . . ?
O76 C76 C75 126.5(6) . . ?
C77 C76 C75 120.8(6) . . ?
C76 C77 C78 118.9(6) . . ?
C76 C77 H77 120.6 . . ?
C78 C77 H77 120.6 . . ?
C77 C78 C73 121.2(6) . . ?
C77 C78 H78 119.4 . . ?
C73 C78 H78 119.4 . . ?
O76 C79 C80 105.8(6) . . ?
O76 C79 H79A 110.6 . . ?
C80 C79 H79A 110.6 . . ?
O76 C79 H79B 110.6 . . ?
C80 C79 H79B 110.6 . . ?
H79A C79 H79B 108.7 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N90 C90 C91 178.6(12) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C7 O1 C6 123.6(6) . . ?
C27 O2 C26 123.9(6) . . ?
C46 O3 C47 121.5(5) . . ?
C66 O4 C67 122.5(6) . . ?
C16 O16 C19 117.9(6) . . ?
C36 O36 C39 118.3(6) . . ?
C56 O56 C59 117.9(5) . . ?
C76 O76 C79 116.9(5) . . ?
As4 Cu1 I3 107.37(4) . . ?
As4 Cu1 Cu2 146.19(4) . . ?
I3 Cu1 Cu2 60.33(3) . . ?
As4 Cu1 Cu3 146.55(4) . . ?
I3 Cu1 Cu3 60.91(3) . . ?
Cu2 Cu1 Cu3 59.00(3) . . ?
As4 Cu1 I1 104.71(3) . . ?
I3 Cu1 I1 112.94(3) . . ?
Cu2 Cu1 I1 109.07(3) . . ?
Cu3 Cu1 I1 59.89(3) . . ?
As4 Cu1 I2 108.07(3) . . ?
I3 Cu1 I2 115.13(3) . . ?
Cu2 Cu1 I2 59.85(3) . . ?
Cu3 Cu1 I2 105.07(3) . . ?
I1 Cu1 I2 108.00(3) . . ?
As4 Cu1 Cu4 142.48(4) . . ?
I3 Cu1 Cu4 110.06(3) . . ?
Cu2 Cu1 Cu4 61.33(3) . . ?
Cu3 Cu1 Cu4 57.80(3) . . ?
I1 Cu1 Cu4 57.64(3) . . ?
I2 Cu1 Cu4 57.29(3) . . ?
As3 Cu2 Cu3 143.78(4) . . ?
As3 Cu2 Cu1 144.35(4) . . ?
Cu3 Cu2 Cu1 60.54(3) . . ?
As3 Cu2 I3 104.62(4) . . ?
Cu3 Cu2 I3 61.15(3) . . ?
Cu1 Cu2 I3 59.51(3) . . ?
As3 Cu2 I2 109.04(4) . . ?
Cu3 Cu2 I2 107.07(3) . . ?
Cu1 Cu2 I2 60.91(3) . . ?
I3 Cu2 I2 115.35(3) . . ?
As3 Cu2 I4 104.89(3) . . ?
Cu3 Cu2 I4 60.49(3) . . ?
Cu1 Cu2 I4 110.75(3) . . ?
I3 Cu2 I4 114.48(3) . . ?
I2 Cu2 I4 107.81(3) . . ?
As3 Cu2 Cu4 145.13(4) . . ?
Cu3 Cu2 Cu4 58.55(3) . . ?
Cu1 Cu2 Cu4 62.25(3) . . ?
I3 Cu2 Cu4 110.14(3) . . ?
I2 Cu2 Cu4 57.89(3) . . ?
I4 Cu2 Cu4 57.87(3) . . ?
As1 Cu3 Cu2 142.02(4) . . ?
As1 Cu3 Cu4 144.70(5) . . ?
Cu2 Cu3 Cu4 64.13(3) . . ?
As1 Cu3 Cu1 141.75(4) . . ?
Cu2 Cu3 Cu1 60.47(3) . . ?
Cu4 Cu3 Cu1 64.20(3) . . ?
As1 Cu3 I1 107.02(3) . . ?
Cu2 Cu3 I1 110.68(3) . . ?
Cu4 Cu3 I1 59.90(3) . . ?
Cu1 Cu3 I1 60.38(3) . . ?
As1 Cu3 I4 106.79(4) . . ?
Cu2 Cu3 I4 61.17(3) . . ?
Cu4 Cu3 I4 59.85(3) . . ?
Cu1 Cu3 I4 111.25(3) . . ?
I1 Cu3 I4 114.30(3) . . ?
As1 Cu3 I3 101.30(4) . . ?
Cu2 Cu3 I3 60.24(3) . . ?
Cu4 Cu3 I3 114.00(3) . . ?
Cu1 Cu3 I3 59.20(3) . . ?
I1 Cu3 I3 111.89(3) . . ?
I4 Cu3 I3 114.28(3) . . ?
As2 Cu4 I2 108.69(4) . . ?
As2 Cu4 Cu3 144.45(4) . . ?
I2 Cu4 Cu3 106.71(4) . . ?
As2 Cu4 I1 109.11(4) . . ?
I2 Cu4 I1 110.21(3) . . ?
Cu3 Cu4 I1 60.25(3) . . ?
As2 Cu4 I4 103.72(4) . . ?
I2 Cu4 I4 109.56(3) . . ?
Cu3 Cu4 I4 60.51(3) . . ?
I1 Cu4 I4 115.21(3) . . ?
As2 Cu4 Cu2 145.28(4) . . ?
I2 Cu4 Cu2 58.69(3) . . ?
Cu3 Cu4 Cu2 57.32(3) . . ?
I1 Cu4 Cu2 105.60(3) . . ?
I4 Cu4 Cu2 59.11(3) . . ?
As2 Cu4 Cu1 149.37(4) . . ?
I2 Cu4 Cu1 59.06(3) . . ?
Cu3 Cu4 Cu1 58.00(3) . . ?
I1 Cu4 Cu1 58.41(3) . . ?
I4 Cu4 Cu1 106.87(3) . . ?
Cu2 Cu4 Cu1 56.42(3) . . ?
C12 As1 C1 97.2(3) . . ?
C12 As1 C13 103.3(3) . . ?
C1 As1 C13 102.7(3) . . ?
C12 As1 Cu3 117.59(19) . . ?
C1 As1 Cu3 115.5(2) . . ?
C13 As1 Cu3 117.59(19) . . ?
C32 As2 C21 95.2(3) . . ?
C32 As2 C33 102.5(3) . . ?
C21 As2 C33 101.2(3) . . ?
C32 As2 Cu4 118.8(2) . . ?
C21 As2 Cu4 117.3(2) . . ?
C33 As2 Cu4 118.1(2) . . ?
C52 As3 C41 94.6(3) . . ?
C52 As3 C53 104.8(3) . . ?
C41 As3 C53 100.8(3) . . ?
C52 As3 Cu2 118.21(19) . . ?
C41 As3 Cu2 120.89(19) . . ?
C53 As3 Cu2 114.37(19) . . ?
C72 As4 C61 96.0(3) . . ?
C72 As4 C73 100.2(3) . . ?
C61 As4 C73 102.7(3) . . ?
C72 As4 Cu1 120.2(2) . . ?
C61 As4 Cu1 119.9(2) . . ?
C73 As4 Cu1 114.3(2) . . ?
Cu4 I1 Cu3 59.86(3) . . ?
Cu4 I1 Cu1 63.95(3) . . ?
Cu3 I1 Cu1 59.73(3) . . ?
Cu4 I2 Cu2 63.42(3) . . ?
Cu4 I2 Cu1 63.65(3) . . ?
Cu2 I2 Cu1 59.24(3) . . ?
Cu1 I3 Cu2 60.15(3) . . ?
Cu1 I3 Cu3 59.90(3) . . ?
Cu2 I3 Cu3 58.61(3) . . ?
Cu4 I4 Cu3 59.63(3) . . ?
Cu4 I4 Cu2 63.03(3) . . ?
Cu3 I4 Cu2 58.33(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 2.2(10) . . . . ?
As1 C1 C2 C3 178.1(5) . . . . ?
C1 C2 C3 C4 -1.2(11) . . . . ?
C2 C3 C4 C5 -0.2(12) . . . . ?
C3 C4 C5 C6 0.7(12) . . . . ?
C2 C1 C6 O1 176.9(7) . . . . ?
As1 C1 C6 O1 1.0(10) . . . . ?
C2 C1 C6 C5 -1.7(11) . . . . ?
As1 C1 C6 C5 -177.6(6) . . . . ?
C4 C5 C6 C1 0.3(11) . . . . ?
C4 C5 C6 O1 -178.5(7) . . . . ?
O1 C7 C8 C9 -179.7(6) . . . . ?
C12 C7 C8 C9 -0.4(10) . . . . ?
C7 C8 C9 C10 -0.2(11) . . . . ?
C8 C9 C10 C11 -0.3(11) . . . . ?
C9 C10 C11 C12 1.5(11) . . . . ?
C10 C11 C12 C7 -2.0(10) . . . . ?
C10 C11 C12 As1 -179.0(5) . . . . ?
O1 C7 C12 C11 -179.3(7) . . . . ?
C8 C7 C12 C11 1.4(10) . . . . ?
O1 C7 C12 As1 -2.3(10) . . . . ?
C8 C7 C12 As1 178.4(5) . . . . ?
C18 C13 C14 C15 2.2(10) . . . . ?
As1 C13 C14 C15 179.7(5) . . . . ?
C13 C14 C15 C16 -1.0(10) . . . . ?
C14 C15 C16 O16 -178.7(6) . . . . ?
C14 C15 C16 C17 0.9(10) . . . . ?
O16 C16 C17 C18 177.6(6) . . . . ?
C15 C16 C17 C18 -2.0(10) . . . . ?
C16 C17 C18 C13 3.3(10) . . . . ?
C14 C13 C18 C17 -3.3(10) . . . . ?
As1 C13 C18 C17 179.0(5) . . . . ?
C26 C21 C22 C23 2.4(10) . . . . ?
As2 C21 C22 C23 -171.4(5) . . . . ?
C21 C22 C23 C24 -0.5(11) . . . . ?
C22 C23 C24 C25 -0.8(11) . . . . ?
C23 C24 C25 C26 0.2(11) . . . . ?
C22 C21 C26 C25 -3.0(10) . . . . ?
As2 C21 C26 C25 170.6(5) . . . . ?
C22 C21 C26 O2 178.5(6) . . . . ?
As2 C21 C26 O2 -7.9(10) . . . . ?
C24 C25 C26 C21 1.7(11) . . . . ?
C24 C25 C26 O2 -179.6(6) . . . . ?
O2 C27 C28 C29 -173.8(7) . . . . ?
C32 C27 C28 C29 3.8(11) . . . . ?
C27 C28 C29 C30 -1.8(12) . . . . ?
C28 C29 C30 C31 -0.8(12) . . . . ?
C29 C30 C31 C32 1.6(11) . . . . ?
O2 C27 C32 C31 174.3(7) . . . . ?
C28 C27 C32 C31 -3.0(10) . . . . ?
O2 C27 C32 As2 -3.4(10) . . . . ?
C28 C27 C32 As2 179.3(5) . . . . ?
C30 C31 C32 C27 0.3(11) . . . . ?
C30 C31 C32 As2 178.0(6) . . . . ?
C38 C33 C34 C35 -0.3(10) . . . . ?
As2 C33 C34 C35 -179.4(5) . . . . ?
C33 C34 C35 C36 1.4(11) . . . . ?
C34 C35 C36 O36 -179.7(7) . . . . ?
C34 C35 C36 C37 -0.7(11) . . . . ?
O36 C36 C37 C38 178.0(6) . . . . ?
C35 C36 C37 C38 -1.0(10) . . . . ?
C36 C37 C38 C33 2.1(10) . . . . ?
C34 C33 C38 C37 -1.4(10) . . . . ?
As2 C33 C38 C37 177.7(5) . . . . ?
C46 C41 C42 C43 1.6(11) . . . . ?
As3 C41 C42 C43 -175.3(6) . . . . ?
C41 C42 C43 C44 -0.4(12) . . . . ?
C42 C43 C44 C45 -1.2(12) . . . . ?
C43 C44 C45 C46 1.6(11) . . . . ?
C42 C41 C46 C45 -1.2(11) . . . . ?
As3 C41 C46 C45 175.7(5) . . . . ?
C42 C41 C46 O3 -179.6(7) . . . . ?
As3 C41 C46 O3 -2.7(10) . . . . ?
C44 C45 C46 C41 -0.4(11) . . . . ?
C44 C45 C46 O3 178.2(7) . . . . ?
C52 C47 C48 C49 -2.8(12) . . . . ?
O3 C47 C48 C49 -180.0(7) . . . . ?
C47 C48 C49 C50 0.5(12) . . . . ?
C48 C49 C50 C51 0.7(12) . . . . ?
C49 C50 C51 C52 0.3(11) . . . . ?
O3 C47 C52 C51 -179.4(7) . . . . ?
C48 C47 C52 C51 3.7(11) . . . . ?
O3 C47 C52 As3 -1.2(10) . . . . ?
C48 C47 C52 As3 -178.1(6) . . . . ?
C50 C51 C52 C47 -2.3(10) . . . . ?
C50 C51 C52 As3 179.4(5) . . . . ?
C58 C53 C54 C55 0.8(10) . . . . ?
As3 C53 C54 C55 -177.9(5) . . . . ?
C53 C54 C55 C56 -0.2(11) . . . . ?
C54 C55 C56 O56 -180.0(7) . . . . ?
C54 C55 C56 C57 0.3(11) . . . . ?
O56 C56 C57 C58 179.3(6) . . . . ?
C55 C56 C57 C58 -0.9(11) . . . . ?
C56 C57 C58 C53 1.5(11) . . . . ?
C54 C53 C58 C57 -1.5(10) . . . . ?
As3 C53 C58 C57 177.3(5) . . . . ?
C66 C61 C62 C63 1.9(11) . . . . ?
As4 C61 C62 C63 -178.4(6) . . . . ?
C61 C62 C63 C64 -2.0(12) . . . . ?
C62 C63 C64 C65 1.0(12) . . . . ?
C63 C64 C65 C66 0.1(12) . . . . ?
C64 C65 C66 O4 177.9(7) . . . . ?
C64 C65 C66 C61 -0.1(12) . . . . ?
C62 C61 C66 C65 -0.9(11) . . . . ?
As4 C61 C66 C65 179.4(6) . . . . ?
C62 C61 C66 O4 -178.6(7) . . . . ?
As4 C61 C66 O4 1.7(10) . . . . ?
C72 C67 C68 C69 -0.4(12) . . . . ?
O4 C67 C68 C69 -179.1(7) . . . . ?
C67 C68 C69 C70 -0.2(12) . . . . ?
C68 C69 C70 C71 -0.8(11) . . . . ?
C69 C70 C71 C72 2.5(10) . . . . ?
C68 C67 C72 C71 2.0(11) . . . . ?
O4 C67 C72 C71 -179.5(7) . . . . ?
C68 C67 C72 As4 -175.3(6) . . . . ?
O4 C67 C72 As4 3.2(10) . . . . ?
C70 C71 C72 C67 -3.1(10) . . . . ?
C70 C71 C72 As4 174.3(5) . . . . ?
C78 C73 C74 C75 0.7(10) . . . . ?
As4 C73 C74 C75 178.8(5) . . . . ?
C73 C74 C75 C76 -1.8(11) . . . . ?
C74 C75 C76 O76 -179.0(6) . . . . ?
C74 C75 C76 C77 1.0(11) . . . . ?
O76 C76 C77 C78 -179.0(6) . . . . ?
C75 C76 C77 C78 1.0(10) . . . . ?
C76 C77 C78 C73 -2.2(10) . . . . ?
C74 C73 C78 C77 1.3(10) . . . . ?
As4 C73 C78 C77 -176.9(5) . . . . ?
C12 C7 O1 C6 -16.6(11) . . . . ?
C8 C7 O1 C6 162.7(6) . . . . ?
C1 C6 O1 C7 17.2(11) . . . . ?
C5 C6 O1 C7 -164.1(7) . . . . ?
C28 C27 O2 C26 -154.7(6) . . . . ?
C32 C27 O2 C26 27.8(11) . . . . ?
C21 C26 O2 C27 -21.3(10) . . . . ?
C25 C26 O2 C27 160.1(7) . . . . ?
C41 C46 O3 C47 -32.5(11) . . . . ?
C45 C46 O3 C47 149.0(7) . . . . ?
C52 C47 O3 C46 34.6(11) . . . . ?
C48 C47 O3 C46 -148.2(7) . . . . ?
C65 C66 O4 C67 156.8(7) . . . . ?
C61 C66 O4 C67 -25.4(11) . . . . ?
C72 C67 O4 C66 22.6(11) . . . . ?
C68 C67 O4 C66 -158.8(7) . . . . ?
C15 C16 O16 C19 9.7(10) . . . . ?
C17 C16 O16 C19 -169.9(6) . . . . ?
C20 C19 O16 C16 173.2(6) . . . . ?
C35 C36 O36 C39 176.4(7) . . . . ?
C37 C36 O36 C39 -2.6(10) . . . . ?
C40 C39 O36 C36 -176.9(7) . . . . ?
C57 C56 O56 C59 -172.3(6) . . . . ?
C55 C56 O56 C59 7.9(10) . . . . ?
C60 C59 O56 C56 174.6(6) . . . . ?
C77 C76 O76 C79 167.3(6) . . . . ?
C75 C76 O76 C79 -12.7(10) . . . . ?
C80 C79 O76 C76 -174.0(5) . . . . ?
C11 C12 As1 C1 -168.2(6) . . . . ?
C7 C12 As1 C1 14.8(6) . . . . ?
C11 C12 As1 C13 -63.3(6) . . . . ?
C7 C12 As1 C13 119.8(6) . . . . ?
C11 C12 As1 Cu3 68.1(6) . . . . ?
C7 C12 As1 Cu3 -108.9(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C78 H78 I2 0.93 3.19 4.093(7) 164.2 . yes
C71 H71 I2 0.93 3.14 4.038(7) 162.0 . yes
C60 H60A I4 0.96 3.17 4.075(8) 156.9 2_576 yes
C48 H48 I1 0.93 3.20 4.030(8) 149.9 1_565 yes
C42 H42 I2 0.93 3.14 4.032(7) 162.3 . yes
C22 H22 I2 0.93 3.18 4.065(8) 160.8 . yes
C18 H18 I4 0.93 3.24 4.127(7) 159.6 . yes
C18 H18 I4 0.93 3.24 4.127(7) 159.6 . yes
C22 H22 I2 0.93 3.18 4.065(8) 160.8 . yes
C42 H42 I2 0.93 3.14 4.032(7) 162.3 . yes
C48 H48 I1 0.93 3.20 4.030(8) 149.9 1_565 yes
C60 H60A I4 0.96 3.17 4.075(8) 156.9 2_576 yes
C71 H71 I2 0.93 3.14 4.038(7) 162.0 . yes
C78 H78 I2 0.93 3.19 4.093(7) 164.2 . yes

_refine_diff_density_max         3.108
_refine_diff_density_min         -4.013
_refine_diff_density_rms         0.476

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mil18
_database_code_depnum_ccdc_archive 'CCDC 1960233'
loop_
_audit_author_name
_audit_author_address
'Alexey Dobrynin'
;Arbuzov Institute of Organic and Physical Chemistry of RAS
Russia
;
_audit_update_record             
;
2019-10-18 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        10-(o-methoxyphenyl)phenoxarsine
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H15 As O2'
_chemical_formula_sum            'C19 H15 As O2'
_chemical_formula_weight         350.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   16.010(4)
_cell_length_b                   29.907(6)
_cell_length_c                   6.3046(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3018.7(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    4911
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      25.28

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.256
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5967
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28319
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.362
_diffrn_reflns_theta_max         28.085
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             7085
_reflns_number_gt                5492
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_max     0.931
_reflns_Friedel_fraction_full    0.976

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0567P)²+0.3009P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2013 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7085
_refine_ls_number_parameters     399
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1234
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.4364(5) 0.8879(2) 0.4505(11) 0.0140(15) Uani 1 1 d . . . . .
C1B C 0.3367(4) 0.6003(2) 0.9426(11) 0.0123(14) Uani 1 1 d . . . . .
C2A C 0.4131(5) 0.9054(2) 0.6479(11) 0.0170(16) Uani 1 1 d . . . . .
H2A H 0.370524 0.891860 0.724852 0.020 Uiso 1 1 calc R U . . .
C2B C 0.3570(5) 0.5815(2) 1.1391(11) 0.0159(16) Uani 1 1 d . . . . .
H2B H 0.400121 0.593928 1.218667 0.019 Uiso 1 1 calc R U . . .
C3A C 0.4530(5) 0.9426(2) 0.7290(11) 0.0180(17) Uani 1 1 d . . . . .
H3A H 0.436360 0.954239 0.859158 0.022 Uiso 1 1 calc R U . . .
C3B C 0.3140(5) 0.5447(2) 1.2178(11) 0.0201(17) Uani 1 1 d . . . . .
H3B H 0.328789 0.532608 1.348462 0.024 Uiso 1 1 calc R U . . .
C4A C 0.5179(5) 0.9629(2) 0.6180(12) 0.0180(17) Uani 1 1 d . . . . .
H4A H 0.544082 0.987910 0.674892 0.022 Uiso 1 1 calc R U . . .
C4B C 0.2500(5) 0.5261(2) 1.1040(12) 0.0175(16) Uani 1 1 d . . . . .
H4B H 0.221812 0.501231 1.155903 0.021 Uiso 1 1 calc R U . . .
C5A C 0.5440(5) 0.9463(2) 0.4239(11) 0.0166(16) Uani 1 1 d . . . . .
H5A H 0.587986 0.959345 0.350094 0.020 Uiso 1 1 calc R U . . .
C5B C 0.2277(5) 0.5446(2) 0.9114(11) 0.0176(16) Uani 1 1 d . . . . .
H5B H 0.183264 0.532692 0.835131 0.021 Uiso 1 1 calc R U . . .
C6A C 0.5014(4) 0.90879(18) 0.3429(17) 0.0132(13) Uani 1 1 d . . . . .
C6B C 0.2715(4) 0.58125(18) 0.8311(15) 0.0134(12) Uani 1 1 d . . . . .
C7A C 0.5185(5) 0.8546(2) 0.0552(11) 0.0140(15) Uani 1 1 d . . . . .
C7B C 0.2619(5) 0.6366(2) 0.5518(11) 0.0136(15) Uani 1 1 d . . . . .
C8A C 0.5719(5) 0.8457(2) -0.1147(10) 0.0153(16) Uani 1 1 d . . . . .
H8A H 0.610166 0.867057 -0.160102 0.018 Uiso 1 1 calc R U . . .
C8B C 0.2087(5) 0.6483(2) 0.3898(10) 0.0168(17) Uani 1 1 d . . . . .
H8B H 0.167079 0.628656 0.346400 0.020 Uiso 1 1 calc R U . . .
C9A C 0.5672(5) 0.8047(2) -0.2141(11) 0.0203(19) Uani 1 1 d . . . . .
H9A H 0.602027 0.798560 -0.328455 0.024 Uiso 1 1 calc R U . . .
C9B C 0.2172(5) 0.6898(2) 0.2907(11) 0.0187(18) Uani 1 1 d . . . . .
H9B H 0.181509 0.697732 0.180507 0.022 Uiso 1 1 calc R U . . .
C10A C 0.5104(4) 0.7722(2) -0.1448(16) 0.0198(17) Uani 1 1 d . . . . .
H10A H 0.509023 0.744280 -0.209617 0.024 Uiso 1 1 calc R U . . .
C10B C 0.2784(4) 0.7188(2) 0.3565(15) 0.0183(16) Uani 1 1 d . . . . .
H10B H 0.283582 0.746758 0.292873 0.022 Uiso 1 1 calc R U . . .
C11A C 0.4563(5) 0.7817(2) 0.0201(12) 0.0185(17) Uani 1 1 d . . . . .
H11A H 0.418154 0.760266 0.064474 0.022 Uiso 1 1 calc R U . . .
C11B C 0.3320(4) 0.7066(2) 0.5162(11) 0.0149(15) Uani 1 1 d . . . . .
H11B H 0.373652 0.726251 0.559264 0.018 Uiso 1 1 calc R U . . .
C12A C 0.4586(4) 0.8238(2) 0.1217(11) 0.0132(15) Uani 1 1 d . . . . .
C12B C 0.3248(4) 0.6647(2) 0.6154(11) 0.0126(15) Uani 1 1 d . . . . .
C13A C 0.3021(4) 0.8744(2) 0.1530(11) 0.0107(14) Uani 1 1 d . . . . .
C13B C 0.4741(5) 0.6081(2) 0.6452(11) 0.0130(15) Uani 1 1 d . . . . .
C14A C 0.2533(5) 0.8514(2) 0.0055(11) 0.0152(16) Uani 1 1 d . . . . .
C14B C 0.5310(5) 0.6278(2) 0.5033(11) 0.0136(15) Uani 1 1 d . . . . .
C15A C 0.2013(4) 0.8744(2) -0.1291(11) 0.0171(18) Uani 1 1 d . . . . .
H15A H 0.168757 0.859128 -0.227650 0.021 Uiso 1 1 calc R U . . .
C15B C 0.5802(5) 0.6020(2) 0.3723(11) 0.0192(18) Uani 1 1 d . . . . .
H15B H 0.617120 0.615460 0.277886 0.023 Uiso 1 1 calc R U . . .
C16A C 0.1978(5) 0.9205(2) -0.1163(11) 0.0189(18) Uani 1 1 d . . . . .
H16A H 0.162566 0.936066 -0.207241 0.023 Uiso 1 1 calc R U . . .
C16B C 0.5742(5) 0.5554(2) 0.3825(10) 0.0197(18) Uani 1 1 d . . . . .
H16B H 0.606873 0.537843 0.293567 0.024 Uiso 1 1 calc R U . . .
C17A C 0.2449(5) 0.9436(2) 0.0262(12) 0.0182(16) Uani 1 1 d . . . . .
H17A H 0.242551 0.974645 0.031429 0.022 Uiso 1 1 calc R U . . .
C17B C 0.5201(5) 0.5355(2) 0.5236(12) 0.0175(16) Uani 1 1 d . . . . .
H17B H 0.516990 0.504481 0.531105 0.021 Uiso 1 1 calc R U . . .
C18A C 0.2962(4) 0.9202(2) 0.1628(12) 0.0142(15) Uani 1 1 d . . . . .
H18A H 0.327325 0.935728 0.263317 0.017 Uiso 1 1 calc R U . . .
C18B C 0.4704(5) 0.5616(2) 0.6544(11) 0.0148(15) Uani 1 1 d . . . . .
H18B H 0.434155 0.547832 0.749462 0.018 Uiso 1 1 calc R U . . .
C19A C 0.2228(5) 0.7815(2) -0.1565(18) 0.0262(16) Uani 1 1 d . . . . .
H19A H 0.163317 0.784067 -0.143133 0.039 Uiso 1 1 calc R U . . .
H19B H 0.238569 0.750543 -0.147750 0.039 Uiso 1 1 calc R U . . .
H19C H 0.240111 0.793393 -0.290923 0.039 Uiso 1 1 calc R U . . .
C19B C 0.5791(5) 0.6958(2) 0.3486(17) 0.0288(18) Uani 1 1 d . . . . .
H19D H 0.636281 0.686168 0.355174 0.043 Uiso 1 1 calc R U . . .
H19E H 0.576497 0.727569 0.369706 0.043 Uiso 1 1 calc R U . . .
H19F H 0.556293 0.688480 0.212177 0.043 Uiso 1 1 calc R U . . .
O1A O 0.5296(3) 0.89701(15) 0.1421(7) 0.0165(11) Uani 1 1 d . . . . .
O1B O 0.2457(3) 0.59462(15) 0.6343(7) 0.0174(12) Uani 1 1 d . . . . .
O14A O 0.2621(3) 0.80570(16) 0.0094(8) 0.0162(11) Uani 1 1 d . . . . .
O14B O 0.5323(3) 0.67390(16) 0.5097(8) 0.0192(12) Uani 1 1 d . . . . .
As1A As 0.37624(4) 0.83801(2) 0.33577(15) 0.01203(16) Uani 1 1 d . . . . .
As1B As 0.40628(4) 0.64736(2) 0.82829(14) 0.01188(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C6A 1.390(10) . ?
C1A C2A 1.400(10) . ?
C1A As1A 1.918(7) . ?
C1B C6B 1.382(10) . ?
C1B C2B 1.398(10) . ?
C1B As1B 1.933(7) . ?
C2A C3A 1.382(10) . ?
C2A H2A 0.9300 . ?
C2B C3B 1.392(10) . ?
C2B H2B 0.9300 . ?
C3A C4A 1.391(10) . ?
C3A H3A 0.9300 . ?
C3B C4B 1.368(10) . ?
C3B H3B 0.9300 . ?
C4A C5A 1.385(10) . ?
C4A H4A 0.9300 . ?
C4B C5B 1.382(10) . ?
C4B H4B 0.9300 . ?
C5A C6A 1.408(9) . ?
C5A H5A 0.9300 . ?
C5B C6B 1.396(9) . ?
C5B H5B 0.9300 . ?
C6A O1A 1.389(11) . ?
C6B O1B 1.367(10) . ?
C7A O1A 1.392(8) . ?
C7A C12A 1.395(10) . ?
C7A C8A 1.397(10) . ?
C7B C12B 1.371(10) . ?
C7B C8B 1.376(10) . ?
C7B O1B 1.383(8) . ?
C8A C9A 1.379(9) . ?
C8A H8A 0.9300 . ?
C8B C9B 1.395(9) . ?
C8B H8B 0.9300 . ?
C9A C10A 1.401(10) . ?
C9A H9A 0.9300 . ?
C9B C10B 1.374(10) . ?
C9B H9B 0.9300 . ?
C10A C11A 1.382(11) . ?
C10A H10A 0.9300 . ?
C10B C11B 1.373(11) . ?
C10B H10B 0.9300 . ?
C11A C12A 1.412(9) . ?
C11A H11A 0.9300 . ?
C11B C12B 1.404(9) . ?
C11B H11B 0.9300 . ?
C12A As1A 1.934(7) . ?
C12B As1B 1.943(7) . ?
C13A C18A 1.375(9) . ?
C13A C14A 1.395(10) . ?
C13A As1A 1.980(6) . ?
C13B C18B 1.394(9) . ?
C13B C14B 1.406(10) . ?
C13B As1B 1.973(7) . ?
C14A C15A 1.374(10) . ?
C14A O14A 1.375(8) . ?
C14B C15B 1.378(10) . ?
C14B O14B 1.379(8) . ?
C15A C16A 1.382(9) . ?
C15A H15A 0.9300 . ?
C15B C16B 1.397(10) . ?
C15B H15B 0.9300 . ?
C16A C17A 1.362(10) . ?
C16A H16A 0.9300 . ?
C16B C17B 1.377(10) . ?
C16B H16B 0.9300 . ?
C17A C18A 1.380(10) . ?
C17A H17A 0.9300 . ?
C17B C18B 1.386(10) . ?
C17B H17B 0.9300 . ?
C18A H18A 0.9300 . ?
C18B H18B 0.9300 . ?
C19A O14A 1.419(10) . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C19B O14B 1.423(9) . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6A C1A C2A 117.8(7) . . ?
C6A C1A As1A 122.7(6) . . ?
C2A C1A As1A 119.5(6) . . ?
C6B C1B C2B 117.4(7) . . ?
C6B C1B As1B 123.1(5) . . ?
C2B C1B As1B 119.3(5) . . ?
C3A C2A C1A 120.5(7) . . ?
C3A C2A H2A 119.8 . . ?
C1A C2A H2A 119.8 . . ?
C3B C2B C1B 121.3(7) . . ?
C3B C2B H2B 119.4 . . ?
C1B C2B H2B 119.4 . . ?
C2A C3A C4A 120.6(7) . . ?
C2A C3A H3A 119.7 . . ?
C4A C3A H3A 119.7 . . ?
C4B C3B C2B 120.3(7) . . ?
C4B C3B H3B 119.8 . . ?
C2B C3B H3B 119.8 . . ?
C5A C4A C3A 120.9(7) . . ?
C5A C4A H4A 119.5 . . ?
C3A C4A H4A 119.5 . . ?
C3B C4B C5B 119.5(7) . . ?
C3B C4B H4B 120.3 . . ?
C5B C4B H4B 120.3 . . ?
C4A C5A C6A 117.4(7) . . ?
C4A C5A H5A 121.3 . . ?
C6A C5A H5A 121.3 . . ?
C4B C5B C6B 120.2(7) . . ?
C4B C5B H5B 119.9 . . ?
C6B C5B H5B 119.9 . . ?
O1A C6A C1A 125.0(6) . . ?
O1A C6A C5A 112.0(6) . . ?
C1A C6A C5A 122.9(8) . . ?
O1B C6B C1B 124.7(6) . . ?
O1B C6B C5B 114.0(6) . . ?
C1B C6B C5B 121.3(8) . . ?
O1A C7A C12A 124.8(7) . . ?
O1A C7A C8A 113.5(6) . . ?
C12A C7A C8A 121.7(6) . . ?
C12B C7B C8B 121.0(6) . . ?
C12B C7B O1B 125.7(7) . . ?
C8B C7B O1B 113.3(6) . . ?
C9A C8A C7A 119.0(7) . . ?
C9A C8A H8A 120.5 . . ?
C7A C8A H8A 120.5 . . ?
C7B C8B C9B 119.9(7) . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C8A C9A C10A 120.7(7) . . ?
C8A C9A H9A 119.6 . . ?
C10A C9A H9A 119.6 . . ?
C10B C9B C8B 119.7(7) . . ?
C10B C9B H9B 120.1 . . ?
C8B C9B H9B 120.1 . . ?
C11A C10A C9A 119.8(6) . . ?
C11A C10A H10A 120.1 . . ?
C9A C10A H10A 120.1 . . ?
C11B C10B C9B 119.9(7) . . ?
C11B C10B H10B 120.1 . . ?
C9B C10B H10B 120.1 . . ?
C10A C11A C12A 120.6(7) . . ?
C10A C11A H11A 119.7 . . ?
C12A C11A H11A 119.7 . . ?
C10B C11B C12B 120.9(6) . . ?
C10B C11B H11B 119.6 . . ?
C12B C11B H11B 119.6 . . ?
C7A C12A C11A 118.0(7) . . ?
C7A C12A As1A 122.2(5) . . ?
C11A C12A As1A 119.7(5) . . ?
C7B C12B C11B 118.5(7) . . ?
C7B C12B As1B 122.1(5) . . ?
C11B C12B As1B 119.4(5) . . ?
C18A C13A C14A 118.8(6) . . ?
C18A C13A As1A 124.2(5) . . ?
C14A C13A As1A 117.0(5) . . ?
C18B C13B C14B 118.2(7) . . ?
C18B C13B As1B 123.1(5) . . ?
C14B C13B As1B 118.6(5) . . ?
C15A C14A O14A 124.8(7) . . ?
C15A C14A C13A 120.4(7) . . ?
O14A C14A C13A 114.8(6) . . ?
C15B C14B O14B 124.6(6) . . ?
C15B C14B C13B 121.1(6) . . ?
O14B C14B C13B 114.2(6) . . ?
C14A C15A C16A 119.1(7) . . ?
C14A C15A H15A 120.4 . . ?
C16A C15A H15A 120.4 . . ?
C14B C15B C16B 119.4(7) . . ?
C14B C15B H15B 120.3 . . ?
C16B C15B H15B 120.3 . . ?
C17A C16A C15A 121.6(7) . . ?
C17A C16A H16A 119.2 . . ?
C15A C16A H16A 119.2 . . ?
C17B C16B C15B 120.3(7) . . ?
C17B C16B H16B 119.8 . . ?
C15B C16B H16B 119.8 . . ?
C16A C17A C18A 118.9(7) . . ?
C16A C17A H17A 120.5 . . ?
C18A C17A H17A 120.5 . . ?
C16B C17B C18B 120.1(6) . . ?
C16B C17B H17B 119.9 . . ?
C18B C17B H17B 119.9 . . ?
C13A C18A C17A 121.2(7) . . ?
C13A C18A H18A 119.4 . . ?
C17A C18A H18A 119.4 . . ?
C17B C18B C13B 120.8(7) . . ?
C17B C18B H18B 119.6 . . ?
C13B C18B H18B 119.6 . . ?
O14A C19A H19A 109.5 . . ?
O14A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
O14A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
O14B C19B H19D 109.5 . . ?
O14B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
O14B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C6A O1A C7A 123.2(5) . . ?
C6B O1B C7B 123.4(5) . . ?
C14A O14A C19A 116.7(6) . . ?
C14B O14B C19B 116.6(6) . . ?
C1A As1A C12A 95.3(3) . . ?
C1A As1A C13A 95.3(3) . . ?
C12A As1A C13A 97.1(3) . . ?
C1B As1B C12B 93.7(3) . . ?
C1B As1B C13B 95.9(3) . . ?
C12B As1B C13B 97.2(3) . . ?

_refine_diff_density_max         0.621
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.199

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Mus218
_database_code_depnum_ccdc_archive 'CCDC 1960236'
loop_
_audit_author_name
_audit_author_address
'Alexey Dobrynin'
;Arbuzov Institute of Organic and Physical Chemistry of RAS
Russia
;
_audit_update_record             
;
2019-10-18 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
;
tetra-(μ³-iodo)-tetrakis(10-(o-methoxyphenyl)phenoxarsine)copper(I)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H60 As4 Cu4 I4 O8'
_chemical_formula_sum            'C19 H15 As Cu I O2'
_chemical_formula_weight         540.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/4, x+3/4, z+3/4'
'y+1/4, -x+1/4, z+1/4'
'-x, -y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-y+3/4, x+5/4, z+5/4'
'y+3/4, -x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'-x, -y, -z'
'y-1/4, -x-3/4, -z-3/4'
'-y-1/4, x-1/4, -z-1/4'
'x, y-1/2, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/4, -x-1/4, -z-1/4'
'-y+1/4, x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'

_cell_length_a                   21.6406(17)
_cell_length_b                   21.6406(17)
_cell_length_c                   15.3192(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7174.2(13)
_cell_formula_units_Z            16
_cell_measurement_temperature    100
_cell_measurement_reflns_used    5448
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.25

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_F_000             4160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    4.778
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4386
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33847
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.629
_diffrn_reflns_theta_max         28.886
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4509
_reflns_number_gt                3180
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0739P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4509
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1411
_refine_ls_wR_factor_gt          0.1089
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7224(3) 0.7612(3) 1.0111(4) 0.0150(14) Uani 1 1 d . . . . .
C2 C 0.7230(3) 0.6961(3) 1.0129(4) 0.0156(14) Uani 1 1 d . . . . .
H2 H 0.687185 0.674238 0.999527 0.019 Uiso 1 1 calc R U . . .
C3 C 0.7760(3) 0.6645(3) 1.0343(4) 0.0200(15) Uani 1 1 d . . . . .
H3 H 0.776104 0.621574 1.034215 0.024 Uiso 1 1 calc R U . . .
C4 C 0.8295(3) 0.6967(3) 1.0561(4) 0.0190(15) Uani 1 1 d . . . . .
H4 H 0.865264 0.675440 1.071311 0.023 Uiso 1 1 calc R U . . .
C5 C 0.8292(3) 0.7601(3) 1.0550(4) 0.0185(15) Uani 1 1 d . . . . .
H5 H 0.864912 0.781641 1.069454 0.022 Uiso 1 1 calc R U . . .
C6 C 0.7759(3) 0.7927(3) 1.0326(4) 0.0144(13) Uani 1 1 d . . . . .
C7 C 0.7350(3) 0.8981(3) 1.0302(4) 0.0158(14) Uani 1 1 d . . . . .
C8 C 0.7518(3) 0.9574(3) 1.0534(5) 0.0216(15) Uani 1 1 d . . . . .
H8 H 0.791697 0.965280 1.073128 0.026 Uiso 1 1 calc R U . . .
C9 C 0.7094(3) 1.0052(3) 1.0473(4) 0.0205(15) Uani 1 1 d . . . . .
H9 H 0.721165 1.045102 1.062651 0.025 Uiso 1 1 calc R U . . .
C10 C 0.6497(3) 0.9941(3) 1.0186(4) 0.0186(15) Uani 1 1 d . . . . .
H10 H 0.621490 1.026299 1.013447 0.022 Uiso 1 1 calc R U . . .
C11 C 0.6328(3) 0.9348(3) 0.9979(4) 0.0176(14) Uani 1 1 d . . . . .
H11 H 0.592460 0.926940 0.980252 0.021 Uiso 1 1 calc R U . . .
C12 C 0.6753(3) 0.8853(3) 1.0028(4) 0.0135(13) Uani 1 1 d . . . . .
C13 C 0.6453(3) 0.7956(3) 0.8533(4) 0.0128(13) Uani 1 1 d . . . . .
C14 C 0.6929(3) 0.8157(3) 0.7976(4) 0.0168(14) Uani 1 1 d . . . . .
C15 C 0.6867(3) 0.8093(3) 0.7086(5) 0.0251(17) Uani 1 1 d . . . . .
H15 H 0.717662 0.823364 0.671465 0.030 Uiso 1 1 calc R U . . .
C16 C 0.6337(4) 0.7814(4) 0.6744(5) 0.0308(19) Uani 1 1 d . . . . .
H16 H 0.629787 0.777227 0.614282 0.037 Uiso 1 1 calc R U . . .
C17 C 0.5879(4) 0.7604(4) 0.7269(5) 0.0291(18) Uani 1 1 d . . . . .
H17 H 0.553233 0.741287 0.703261 0.035 Uiso 1 1 calc R U . . .
C18 C 0.5936(3) 0.7678(3) 0.8173(4) 0.0170(14) Uani 1 1 d . . . . .
H18 H 0.562233 0.753834 0.853696 0.020 Uiso 1 1 calc R U . . .
C19 C 0.7943(3) 0.8595(3) 0.7846(5) 0.0301(19) Uani 1 1 d . . . . .
H19A H 0.781853 0.892736 0.746998 0.045 Uiso 1 1 calc R U . . .
H19B H 0.807871 0.825157 0.749798 0.045 Uiso 1 1 calc R U . . .
H19C H 0.827630 0.873076 0.821289 0.045 Uiso 1 1 calc R U . . .
O1 O 0.7829(2) 0.8562(2) 1.0359(3) 0.0182(10) Uani 1 1 d . . . . .
O14 O 0.7429(2) 0.8408(2) 0.8380(3) 0.0188(10) Uani 1 1 d . . . . .
Cu1 Cu 0.55827(3) 0.77117(4) 1.05860(5) 0.0132(2) Uani 1 1 d . . . . .
As1 As 0.64699(3) 0.80289(3) 0.97984(4) 0.01047(17) Uani 1 1 d . . . . .
I1 I 0.59776(2) 0.78557(2) 1.22410(2) 0.01270(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.382(9) . ?
C1 C2 1.411(9) . ?
C1 As1 1.925(6) . ?
C2 C3 1.374(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(9) . ?
C5 H5 0.9300 . ?
C6 O1 1.384(8) . ?
C7 O1 1.380(8) . ?
C7 C8 1.380(9) . ?
C7 C12 1.385(9) . ?
C8 C9 1.386(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.371(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.414(9) . ?
C11 H11 0.9300 . ?
C12 As1 1.918(6) . ?
C13 C18 1.385(9) . ?
C13 C14 1.407(9) . ?
C13 As1 1.945(6) . ?
C14 O14 1.360(8) . ?
C14 C15 1.376(9) . ?
C15 C16 1.398(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.355(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.399(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 O14 1.440(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
Cu1 As1 2.3693(10) . ?
Cu1 I1 2.6676(9) 10_578 ?
Cu1 I1 2.6686(9) 15_657 ?
Cu1 Cu1 2.6832(15) 4_665 ?
Cu1 I1 2.6936(9) . ?
Cu1 Cu1 2.7818(13) 15_657 ?
Cu1 Cu1 2.7818(13) 10_578 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 118.7(6) . . ?
C6 C1 As1 122.6(5) . . ?
C2 C1 As1 118.7(5) . . ?
C3 C2 C1 120.6(6) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 120.2(7) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.5(6) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.9(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 O1 126.1(6) . . ?
C1 C6 C5 120.1(6) . . ?
O1 C6 C5 113.7(6) . . ?
O1 C7 C8 113.3(6) . . ?
O1 C7 C12 126.0(6) . . ?
C8 C7 C12 120.7(6) . . ?
C7 C8 C9 120.1(7) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 120.6(6) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 118.9(6) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 121.6(6) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C7 C12 C11 118.0(6) . . ?
C7 C12 As1 122.7(5) . . ?
C11 C12 As1 119.1(5) . . ?
C18 C13 C14 118.9(6) . . ?
C18 C13 As1 116.6(4) . . ?
C14 C13 As1 124.5(5) . . ?
O14 C14 C15 124.6(6) . . ?
O14 C14 C13 115.4(5) . . ?
C15 C14 C13 119.9(6) . . ?
C14 C15 C16 119.6(6) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 121.6(7) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 118.9(7) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C13 C18 C17 121.1(6) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
O14 C19 H19A 109.5 . . ?
O14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 O1 C6 124.6(5) . . ?
C14 O14 C19 118.0(5) . . ?
As1 Cu1 I1 109.45(3) . 10_578 ?
As1 Cu1 I1 109.95(3) . 15_657 ?
I1 Cu1 I1 115.07(3) 10_578 15_657 ?
As1 Cu1 Cu1 149.39(2) . 4_665 ?
I1 Cu1 Cu1 59.83(3) 10_578 4_665 ?
I1 Cu1 Cu1 59.79(3) 15_657 4_665 ?
As1 Cu1 I1 100.88(3) . . ?
I1 Cu1 I1 110.29(3) 10_578 . ?
I1 Cu1 I1 110.26(3) 15_657 . ?
Cu1 Cu1 I1 109.736(18) 4_665 . ?
As1 Cu1 Cu1 142.15(4) . 15_657 ?
I1 Cu1 Cu1 107.58(3) 10_578 15_657 ?
I1 Cu1 Cu1 59.19(2) 15_657 15_657 ?
Cu1 Cu1 Cu1 61.165(16) 4_665 15_657 ?
I1 Cu1 Cu1 58.29(3) . 15_657 ?
As1 Cu1 Cu1 141.75(4) . 10_578 ?
I1 Cu1 Cu1 59.20(2) 10_578 10_578 ?
I1 Cu1 Cu1 107.55(3) 15_657 10_578 ?
Cu1 Cu1 Cu1 61.165(16) 4_665 10_578 ?
I1 Cu1 Cu1 58.31(3) . 10_578 ?
Cu1 Cu1 Cu1 57.67(3) 15_657 10_578 ?
C12 As1 C1 96.8(3) . . ?
C12 As1 C13 105.3(3) . . ?
C1 As1 C13 103.0(3) . . ?
C12 As1 Cu1 115.78(18) . . ?
C1 As1 Cu1 115.12(19) . . ?
C13 As1 Cu1 117.96(19) . . ?
Cu1 I1 Cu1 60.37(3) 15_657 10_578 ?
Cu1 I1 Cu1 62.51(3) 15_657 . ?
Cu1 I1 Cu1 62.50(3) 10_578 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.0(9) . . . . ?
As1 C1 C2 C3 179.5(5) . . . . ?
C1 C2 C3 C4 1.2(9) . . . . ?
C2 C3 C4 C5 -0.8(10) . . . . ?
C3 C4 C5 C6 0.2(10) . . . . ?
C2 C1 C6 O1 -178.6(6) . . . . ?
As1 C1 C6 O1 0.9(9) . . . . ?
C2 C1 C6 C5 0.3(9) . . . . ?
As1 C1 C6 C5 179.8(5) . . . . ?
C4 C5 C6 C1 0.1(10) . . . . ?
C4 C5 C6 O1 179.1(6) . . . . ?
O1 C7 C8 C9 177.1(6) . . . . ?
C12 C7 C8 C9 -1.7(10) . . . . ?
C7 C8 C9 C10 0.5(10) . . . . ?
C8 C9 C10 C11 1.3(10) . . . . ?
C9 C10 C11 C12 -1.8(10) . . . . ?
O1 C7 C12 C11 -177.5(6) . . . . ?
C8 C7 C12 C11 1.1(9) . . . . ?
O1 C7 C12 As1 7.1(9) . . . . ?
C8 C7 C12 As1 -174.2(5) . . . . ?
C10 C11 C12 C7 0.6(10) . . . . ?
C10 C11 C12 As1 176.2(5) . . . . ?
C18 C13 C14 O14 -178.0(5) . . . . ?
As1 C13 C14 O14 1.1(8) . . . . ?
C18 C13 C14 C15 1.8(9) . . . . ?
As1 C13 C14 C15 -179.0(5) . . . . ?
O14 C14 C15 C16 178.5(6) . . . . ?
C13 C14 C15 C16 -1.4(10) . . . . ?
C14 C15 C16 C17 -0.1(11) . . . . ?
C15 C16 C17 C18 1.1(11) . . . . ?
C14 C13 C18 C17 -0.8(9) . . . . ?
As1 C13 C18 C17 179.9(5) . . . . ?
C16 C17 C18 C13 -0.6(10) . . . . ?
C8 C7 O1 C6 167.1(6) . . . . ?
C12 C7 O1 C6 -14.2(10) . . . . ?
C1 C6 O1 C7 9.7(10) . . . . ?
C5 C6 O1 C7 -169.2(6) . . . . ?
C15 C14 O14 C19 -2.9(9) . . . . ?
C13 C14 O14 C19 177.0(5) . . . . ?

_refine_diff_density_max         1.053
_refine_diff_density_min         -2.151
_refine_diff_density_rms         0.384

